From ec5317bea00cfefb48dac76e904567fab7538ada Mon Sep 17 00:00:00 2001 From: Abdulaziz Ghuloum Date: Wed, 13 Jun 2007 18:17:21 +0300 Subject: [PATCH] * Added nucleic benchmark. --- benchmarks/new/{r6rs-benchmarks => }/bib | 0 .../parsing-test.sch => parsing-data.ss} | 0 benchmarks/new/r6rs-benchmarks.ss | 1 + benchmarks/new/r6rs-benchmarks/BUGS | 1 + benchmarks/new/r6rs-benchmarks/cat.ss | 2 +- benchmarks/new/r6rs-benchmarks/nbody.ss | 1446 +++++++ benchmarks/new/r6rs-benchmarks/nucleic.ss | 3482 +++++++++++++++++ benchmarks/new/r6rs-benchmarks/parsing.ss | 2 +- benchmarks/new/r6rs-benchmarks/tail.ss | 2 +- .../new/r6rs-benchmarks/todo-src/nbody.scm | 1438 ------- .../new/r6rs-benchmarks/todo-src/nucleic.scm | 3478 ---------------- benchmarks/new/r6rs-benchmarks/wc.ss | 2 +- benchmarks/new/{r6rs-benchmarks => }/rn100 | 0 benchmarks/results.Larceny-r6rs | 40 + src/ikarus.boot | Bin 2853317 -> 2853803 bytes src/ikarus.numerics.ss | 6 +- src/makefile.ss | 4 + 17 files changed, 4982 insertions(+), 4922 deletions(-) rename benchmarks/new/{r6rs-benchmarks => }/bib (100%) rename benchmarks/new/{r6rs-benchmarks/parsing-test.sch => parsing-data.ss} (100%) create mode 100644 benchmarks/new/r6rs-benchmarks/nbody.ss create mode 100644 benchmarks/new/r6rs-benchmarks/nucleic.ss delete mode 100644 benchmarks/new/r6rs-benchmarks/todo-src/nbody.scm delete mode 100644 benchmarks/new/r6rs-benchmarks/todo-src/nucleic.scm rename benchmarks/new/{r6rs-benchmarks => }/rn100 (100%) diff --git a/benchmarks/new/r6rs-benchmarks/bib b/benchmarks/new/bib similarity index 100% rename from benchmarks/new/r6rs-benchmarks/bib rename to benchmarks/new/bib diff --git a/benchmarks/new/r6rs-benchmarks/parsing-test.sch b/benchmarks/new/parsing-data.ss similarity index 100% rename from benchmarks/new/r6rs-benchmarks/parsing-test.sch rename to benchmarks/new/parsing-data.ss diff --git a/benchmarks/new/r6rs-benchmarks.ss b/benchmarks/new/r6rs-benchmarks.ss index d78c2ef..7ff7536 100644 --- a/benchmarks/new/r6rs-benchmarks.ss +++ b/benchmarks/new/r6rs-benchmarks.ss @@ -30,6 +30,7 @@ mbrot-iters nboyer-iters nqueens-iters + nucleic-iters takl-iters paraffins-iters parsing-iters diff --git a/benchmarks/new/r6rs-benchmarks/BUGS b/benchmarks/new/r6rs-benchmarks/BUGS index 61f0028..2c867c3 100644 --- a/benchmarks/new/r6rs-benchmarks/BUGS +++ b/benchmarks/new/r6rs-benchmarks/BUGS @@ -15,3 +15,4 @@ * pnpoly kinda slow * sumfp/fpsum too slow * string too slow +* nbody does not work diff --git a/benchmarks/new/r6rs-benchmarks/cat.ss b/benchmarks/new/r6rs-benchmarks/cat.ss index 460f747..94ac2e1 100644 --- a/benchmarks/new/r6rs-benchmarks/cat.ss +++ b/benchmarks/new/r6rs-benchmarks/cat.ss @@ -16,7 +16,7 @@ (catport port))))) (define (go) - (set! inport (open-input-file "r6rs-benchmarks/bib")) + (set! inport (open-input-file "bib")) (set! outport (open-output-file "foo")) (catport inport) (close-input-port inport)) diff --git a/benchmarks/new/r6rs-benchmarks/nbody.ss b/benchmarks/new/r6rs-benchmarks/nbody.ss new file mode 100644 index 0000000..39d828b --- /dev/null +++ b/benchmarks/new/r6rs-benchmarks/nbody.ss @@ -0,0 +1,1446 @@ +; This benchmark was obtained from Andrew Wright. +; 970215 / wdc Changed {box, unbox, set-box!} to {list, car, set-car!}, +; flushed #% prefixes, defined void, +; and added nbody-benchmark. +; 981116 / wdc Replaced nbody-benchmark by main, added apply:+. + +(library (r6rs-benchmarks nbody) + (export main) + (import + (r6rs) + (r6rs arithmetic flonums) + (r6rs mutable-pairs) + (r6rs-benchmarks)) + + (define void + (let ((invisible (string->symbol ""))) + (lambda () invisible))) + + (define (apply:+ xs) + (do ((result 0.0 (fl+ result (car xs))) + (xs xs (cdr xs))) + ((null? xs) result))) + + ;; code is slightly broken... + + (define vect (vector)) + ; minimal standard random number generator + ; 32 bit integer version + ; cacm 31 10, oct 88 + ; + + (define *seed* (list 1)) + + (define (srand seed) + (set-car! *seed* seed)) + + (define (rand) + (let* ((hi (quotient (car *seed*) 127773)) + (lo (modulo (car *seed*) 127773)) + (test (- (* 16807 lo) (* 2836 hi)))) + (if (> test 0) + (set-car! *seed* test) + (set-car! *seed* (+ test 2147483647))) + (car *seed*))) + + ;; return a random number in the interval [0,n) + (define random + (lambda (n) + (modulo (abs (rand)) n))) + + + (define (array-ref a . indices) + (let loop ((a a) (indices indices)) + (if (null? indices) + a + (loop (vector-ref a (car indices)) (cdr indices))))) + + (define (atan0 y x) + (if (and (= x y) (= x 0)) 0 (atan y x))) + + + ;change this to desired precision + ;measured in order of expansions calculated + (define precision 10) + + ;;; ========================================================= + ;;; Algorithm + ;;; ========================================================= + + (define (cartesian-algorithm tree) + (up! tree + cartesian-make-multipole-expansion + cartesian-multipole-shift + cartesian-expansion-sum) + (down! tree + cartesian-multipole-to-local-convert + cartesian-local-shift + cartesian-eval-local-expansion + cartesian-expansion-sum + cartesian-zero-expansion)) + + (define (spherical-algorithm tree) + (up! tree + spherical-make-multipole-expansion + spherical-multipole-shift + spherical-expansion-sum) + (down! tree + spherical-multipole-to-local-convert + spherical-local-shift + spherical-eval-local-expansion + spherical-expansion-sum + spherical-zero-expansion)) + + ;;; The upward path in the algorithm calculates + ;;; multipole expansions at every node. + + (define (up! tree + make-multipole-expansion + multipole-shift + expansion-sum) + (let loop ((node (tree-body tree))) + (define center (node-center node)) + + (if (leaf-node? node) + + (let ((multipole-expansion + (expansion-sum + (map (lambda (particle) + (make-multipole-expansion + (pt- (particle-position particle) center) + (particle-strength particle))) + (node-particles node))))) + (set-node-multipole-expansion! node multipole-expansion) + (cons center multipole-expansion)) + + (let ((multipole-expansion + (expansion-sum + (map (lambda (child) + (define center-and-expansion (loop child)) + (multipole-shift (pt- (car center-and-expansion) + center) + (cdr center-and-expansion))) + (node-children node))))) + (set-node-multipole-expansion! node multipole-expansion) + (cons center multipole-expansion))))) + + ;;; Downward path of the algorithm which calculates local expansionss + ;;; at every node and accelerations and potentials at each particle. + + (define (down! tree + multipole-to-local-convert + local-shift + eval-local-expansion + expansion-sum + zero-expansion) + (let loop ((node (tree-body tree)) + (parent-local-expansion (zero-expansion)) + (parent-center (node-center (tree-body tree)))) + (let* ((center (node-center node)) + (interactive-sum + (expansion-sum + (map (lambda (interactive) + (multipole-to-local-convert + (pt- (node-center interactive) center) + (node-multipole-expansion interactive))) + (node-interactive-field node)))) + (local-expansion + (expansion-sum (list (local-shift (pt- center parent-center) + parent-local-expansion) + interactive-sum)))) + (if (leaf-node? node) + (eval-potentials-and-accelerations + node + local-expansion + eval-local-expansion) + (for-each (lambda (child) (loop child local-expansion center)) + (node-children node)))))) + + (define (eval-potentials-and-accelerations + node + local-expansion + eval-local-expansion) + (let ((center (node-center node)) + (near-field (apply append (map node-particles + (node-near-field node))))) + (for-each (lambda (particle) + (let* ((pos (particle-position particle)) + (far-field-accel-and-poten + (eval-local-expansion (pt- pos center) + local-expansion))) + (set-particle-acceleration! + particle + (pt+ (car far-field-accel-and-poten) + (sum-vectors + (map (lambda (near) + (direct-accel (pt- (particle-position near) + pos) + (particle-strength near))) + (nfilter near-field + (lambda (near) + (not (eq? near particle)))))))) + (set-particle-potential! + particle + (+ (cdr far-field-accel-and-poten) + (apply:+ (map (lambda (near) + (direct-poten + (pt- (particle-position near) pos) + (particle-strength near))) + (nfilter near-field + (lambda (near) + (not + (eq? near particle)))))))))) + (node-particles node)))) + + ;;; ================================================================ + ;;; Expansion Theorems + ;;; ================================================================ + + (define (cartesian-make-multipole-expansion pt strength) + (let ((min-x (- (pt-x pt))) + (min-y (- (pt-y pt))) + (min-z (- (pt-z pt)))) + (make-cartesian-expansion + (lambda (i j k) (* strength + (expt min-x i) + (expt min-y j) + (expt min-z k) + (n1/prod-fac i j k)))))) + + (define (spherical-make-multipole-expansion pt strength) + (let ((r (pt-r pt)) + (theta (pt-theta pt)) + (phi (pt-phi pt))) + (make-spherical-expansion + (lambda (l m) + (* strength + (expt r l) + (eval-spherical-harmonic l (- m) theta phi)))))) + + ;;; ================================================================== + ;;; Shifting lemmas + ;;; ================================================================== + + ;;; Shift multipole expansion + + (define (cartesian-multipole-shift pt multipole-expansion) + (let ((pt-expansion (cartesian-make-multipole-expansion pt 1))) + (make-cartesian-expansion + (lambda (i j k) + (sum-3d i j k + (lambda (l m n) + (* (array-ref multipole-expansion l m n) + (array-ref pt-expansion (- i l) (- j m) (- k n))))))))) + + (define (spherical-multipole-shift pt multipole-expansion) + (let ((r (pt-r pt)) + (theta (pt-theta pt)) + (phi (pt-phi pt))) + (letrec ((foo (lambda (a b) + (if (< (* a b) 0) + (expt -1 (min (abs a) (abs b))) + 1))) + (bar (lambda (a b) + (/ (expt -1 a) + (sqrt (* (fac (- a b)) (fac (+ a b)))))))) + (let ((pt-expansion (make-spherical-expansion + (lambda (l m) + (* (eval-spherical-harmonic l m theta phi) + (bar l m) + (expt r l)))))) + (make-spherical-expansion + (lambda (j k) + (sum-2d j + (lambda (l m) + (if (> (abs (- k m)) (- j l)) + 0 + (* (spherical-ref multipole-expansion (- j l) (- k m)) + (foo m (- k m)) + (bar (- j l) (- k m)) + (spherical-ref pt-expansion l (- m)) + (/ (bar j k)))))))))))) + + ;;; Convert multipole to local + + (define (cartesian-multipole-to-local-convert pt multipole-expansion) + (define pt-expansion + (let* ((n1/radius (/ (pt-r vect))) + (n2cosines (pt-scalar* (* 2 n1/radius) vect)) + (x (pt-x n2cosines)) + (y (pt-y n2cosines)) + (z (pt-z n2cosines))) + (make-cartesian-expansion + (lambda (i j k) + (define ijk (+ i j k)) + (* (expt -1 ijk) + (expt n1/radius (+ 1 ijk)) + (prod-fac i j k) + (sum-3d (/ i 2) (/ j 2) (/ k 2) + (lambda (l m n) + (* (fac-1 (- ijk l m n)) + (n1/prod-fac l m n) + (n1/prod-fac (- i (* 2 l)) + (- j (* 2 m)) + (- k (* 2 n))) + (expt x (- i (* 2 l))) + (expt y (- j (* 2 m))) + (expt z (- k (* 2 n))))))))))) + (make-cartesian-expansion + (lambda (i j k) + (sum2-3d (- precision i j k) + (lambda (l m n) + (* (array-ref multipole-expansion l m n) + (array-ref pt-expansion (+ i l) (+ j m) (+ k n)))))))) + + (define (spherical-multipole-to-local-convert pt multipole-expansion) + (let* ((r (pt-r pt)) + (theta (pt-theta pt)) + (phi (pt-phi pt)) + (foo (lambda (a b c) + (* (expt -1 b) + (if (> (* a c) 0) + (expt -1 (min (abs a) (abs c))) + 1)))) + (bar (lambda (a b) + (/ (expt -1 a) + (sqrt (* (fac (- a b)) (fac (+ a b))))))) + (pt-expansion (make-spherical-expansion + (lambda (l m) + (/ (eval-spherical-harmonic l m theta phi) + (bar l m) + (expt r (+ 1 l))))))) + (make-spherical-expansion + (lambda (j k) + (* (bar j k) + (sum-2d (- precision j 1) + (lambda (l m) + (* (spherical-ref multipole-expansion l m) + (foo k l m) + (bar l m) + (spherical-ref pt-expansion (+ j l) (- m k)))))))))) + + ;;; Shift local expansion + + (define (cartesian-local-shift pt local-expansion) + (let* ((x (pt-x pt)) + (y (pt-y pt)) + (z (pt-z pt)) + (expts (make-cartesian-expansion + (lambda (l m n) (* (expt x l) + (expt y m) + (expt z n)))))) + (make-cartesian-expansion + (lambda (i j k) + (sum2-3d (- precision i j k) + (lambda (l m n) + (* (array-ref local-expansion (+ i l) (+ j m) (+ k n)) + (array-ref expts l m n) + (n1/prod-fac l m n)))))))) + + (define (spherical-local-shift pt local-expansion) + (let* ((pt (pt- (make-pt 0 0 0) pt)) + (r (pt-r pt)) + (theta (pt-theta pt)) + (phi (pt-phi pt)) + (foo (lambda (a b c) + (* (expt -1 a) + (expt -1 (/ (+ (abs (- b c)) + (abs b) + (- (abs c))) + 2))))) + (bar (lambda (a b) + (/ (expt -1 a) + (sqrt (* (fac (- a b)) + (fac (+ a b))))))) + (stuff (make-spherical-expansion + (lambda (l m) + (* (eval-spherical-harmonic l m theta phi) + (expt r l)))))) + (make-spherical-expansion + (lambda (j k) + (sum2-2d j (lambda (l m) + (if (> (abs (- m k)) (- l j)) + 0 + (* (spherical-ref local-expansion l m) + (bar (- l j) (- m k)) + (bar j k) + (spherical-ref stuff (- l j) (- m k)) + (/ (foo (- l j) (- m k) m) (bar l m)))))))))) + + ;;; Evaluate the resulting local expansion at point pt. + + (define (cartesian-eval-local-expansion pt local-expansion) + (let* ((x (pt-x pt)) + (y (pt-y pt)) + (z (pt-z pt)) + (local-expansion + (make-cartesian-expansion + (lambda (i j k) + (* (array-ref local-expansion i j k) + (n1/prod-fac i j k))))) + (expts (make-cartesian-expansion + (lambda (i j k) + (* (expt x i) (expt y j) (expt z k)))))) + (cons (make-pt + (sum2-3d (- precision 1) + (lambda (l m n) + (* (array-ref expts l m n) + (+ 1 l) + (array-ref local-expansion (+ 1 l) m n)))) + (sum2-3d (- precision 1) + (lambda (l m n) + (* (array-ref expts l m n) + (+ 1 m) + (array-ref local-expansion l (+ 1 m) n)))) + (sum2-3d (- precision 1) + (lambda (l m n) + (* (array-ref expts l m n) + (+ 1 n) + (array-ref local-expansion l m (+ 1 n)))))) + (sum2-3d precision + (lambda (l m n) + (* (array-ref expts l m n) + (array-ref local-expansion l m n))))))) + + (define (spherical-eval-local-expansion pt local-expansion) + (let* ((r (pt-r pt)) + (x (pt-x pt)) + (y (pt-y pt)) + (z (pt-z pt)) + (rho-sq (+ (* x x) (* y y))) + (theta (pt-theta pt)) + (phi (pt-phi pt)) + (r-deriv + (real-part + (sum-2d (- precision 1) + (lambda (l m) + (* (spherical-ref local-expansion l m) + (expt r (- l 1)) + l + (eval-spherical-harmonic l m theta phi)))))) + (theta-deriv + (real-part + (sum-2d (- precision 1) + (lambda (l m) + (* (spherical-ref local-expansion l m) + (expt r l) + (eval-spher-harm-theta-deriv l m theta phi)))))) + (phi-deriv + (real-part + (sum-2d (- precision 1) + (lambda (l m) + (* (spherical-ref local-expansion l m) + (expt r l) + (eval-spher-harm-phi-deriv l m theta phi))))))) + (cons (make-pt + (+ (* r-deriv (/ x r)) + (* theta-deriv (/ x (sqrt rho-sq) (+ z (/ rho-sq z)))) + (* phi-deriv -1 (/ y rho-sq))) + (+ (* r-deriv (/ y r)) + (* theta-deriv (/ y (sqrt rho-sq) (+ z (/ rho-sq z)))) + (/ phi-deriv x (+ 1 (/ (* y y) x x)))) + (+ (* r-deriv (/ z r)) + (* theta-deriv (/ -1 r r) (sqrt rho-sq)))) + (real-part (sum-2d (- precision 1) + (lambda (l m) + (* (spherical-ref local-expansion l m) + (eval-spherical-harmonic l m theta phi) + (expt r l)))))))) + + ;;; Direct calculation of acceleration and potential + + (define (direct-accel pt strength) + (pt-scalar* (/ strength (expt (pt-r pt) 3)) + pt)) + + (define (direct-poten pt strength) + (/ strength (pt-r pt))) + + ;;; ================================================================= + ;;; TREES NODES PARTICLES and POINTS + ;;; ================================================================= + + (begin (begin (begin (define make-raw-tree + (lambda (tree-1 tree-2 tree-3) + (vector ' tree-1 tree-2 tree-3))) + (define tree? + (lambda (obj) + (if (vector? obj) + (if (= (vector-length obj) 4) + (eq? (vector-ref obj 0) ') + #f) + #f))) + (define tree-1 + (lambda (obj) + (if (tree? obj) + (void) + (error + 'tree-1 + "~s is not a ~s" + obj + ')) + (vector-ref obj 1))) + (define tree-2 + (lambda (obj) + (if (tree? obj) + (void) + (error + 'tree-2 + "~s is not a ~s" + obj + ')) + (vector-ref obj 2))) + (define tree-3 + (lambda (obj) + (if (tree? obj) + (void) + (error + 'tree-3 + "~s is not a ~s" + obj + ')) + (vector-ref obj 3))) + (define set-tree-1! + (lambda (obj newval) + (if (tree? obj) + (void) + (error + 'set-tree-1! + "~s is not a ~s" + obj + ')) + (vector-set! obj 1 newval))) + (define set-tree-2! + (lambda (obj newval) + (if (tree? obj) + (void) + (error + 'set-tree-2! + "~s is not a ~s" + obj + ')) + (vector-set! obj 2 newval))) + (define set-tree-3! + (lambda (obj newval) + (if (tree? obj) + (void) + (error + 'set-tree-3! + "~s is not a ~s" + obj + ')) + (vector-set! obj 3 newval)))) + (define make-tree + (lambda (body low-left-front-vertex up-right-back-vertex) + ((lambda () + (make-raw-tree + body + low-left-front-vertex + up-right-back-vertex))))) + (define tree-body tree-1) + (define tree-low-left-front-vertex tree-2) + (define tree-up-right-back-vertex tree-3) + (define set-tree-body! set-tree-1!) + (define set-tree-low-left-front-vertex! set-tree-2!) + (define set-tree-up-right-back-vertex! set-tree-3!)) + (begin (begin (define make-raw-node + (lambda (node-1 + node-2 + node-3 + node-4 + node-5 + node-6 + node-7 + node-8) + (vector + ' + node-1 + node-2 + node-3 + node-4 + node-5 + node-6 + node-7 + node-8))) + (define node? + (lambda (obj) + (if (vector? obj) + (if (= (vector-length obj) 9) + (eq? (vector-ref obj 0) ') + #f) + #f))) + (define node-1 + (lambda (obj) + (if (node? obj) + (void) + (error + 'node-1 + "~s is not a ~s" + obj + ')) + (vector-ref obj 1))) + (define node-2 + (lambda (obj) + (if (node? obj) + (void) + (error + 'node-2 + "~s is not a ~s" + obj + ')) + (vector-ref obj 2))) + (define node-3 + (lambda (obj) + (if (node? obj) + (void) + (error + 'node-3 + "~s is not a ~s" + obj + ')) + (vector-ref obj 3))) + (define node-4 + (lambda (obj) + (if (node? obj) + (void) + (error + 'node-4 + "~s is not a ~s" + obj + ')) + (vector-ref obj 4))) + (define node-5 + (lambda (obj) + (if (node? obj) + (void) + (error + 'node-5 + "~s is not a ~s" + obj + ')) + (vector-ref obj 5))) + (define node-6 + (lambda (obj) + (if (node? obj) + (void) + (error + 'node-6 + "~s is not a ~s" + obj + ')) + (vector-ref obj 6))) + (define node-7 + (lambda (obj) + (if (node? obj) + (void) + (error + 'node-7 + "~s is not a ~s" + obj + ')) + (vector-ref obj 7))) + (define node-8 + (lambda (obj) + (if (node? obj) + (void) + (error + 'node-8 + "~s is not a ~s" + obj + ')) + (vector-ref obj 8))) + (define set-node-1! + (lambda (obj newval) + (if (node? obj) + (void) + (error + 'set-node-1! + "~s is not a ~s" + obj + ')) + (vector-set! obj 1 newval))) + (define set-node-2! + (lambda (obj newval) + (if (node? obj) + (void) + (error + 'set-node-2! + "~s is not a ~s" + obj + ')) + (vector-set! obj 2 newval))) + (define set-node-3! + (lambda (obj newval) + (if (node? obj) + (void) + (error + 'set-node-3! + "~s is not a ~s" + obj + ')) + (vector-set! obj 3 newval))) + (define set-node-4! + (lambda (obj newval) + (if (node? obj) + (void) + (error + 'set-node-4! + "~s is not a ~s" + obj + ')) + (vector-set! obj 4 newval))) + (define set-node-5! + (lambda (obj newval) + (if (node? obj) + (void) + (error + 'set-node-5! + "~s is not a ~s" + obj + ')) + (vector-set! obj 5 newval))) + (define set-node-6! + (lambda (obj newval) + (if (node? obj) + (void) + (error + 'set-node-6! + "~s is not a ~s" + obj + ')) + (vector-set! obj 6 newval))) + (define set-node-7! + (lambda (obj newval) + (if (node? obj) + (void) + (error + 'set-node-7! + "~s is not a ~s" + obj + ')) + (vector-set! obj 7 newval))) + (define set-node-8! + (lambda (obj newval) + (if (node? obj) + (void) + (error + 'set-node-8! + "~s is not a ~s" + obj + ')) + (vector-set! obj 8 newval)))) + (define make-node + (lambda (center + low-left-front-vertex + up-right-back-vertex + children + particles + multipole-expansion + near-field + interactive-field) + ((lambda () + (make-raw-node + center + low-left-front-vertex + up-right-back-vertex + children + particles + multipole-expansion + near-field + interactive-field))))) + (define node-center node-1) + (define node-low-left-front-vertex node-2) + (define node-up-right-back-vertex node-3) + (define node-children node-4) + (define node-particles node-5) + (define node-multipole-expansion node-6) + (define node-near-field node-7) + (define node-interactive-field node-8) + (define set-node-center! set-node-1!) + (define set-node-low-left-front-vertex! set-node-2!) + (define set-node-up-right-back-vertex! set-node-3!) + (define set-node-children! set-node-4!) + (define set-node-particles! set-node-5!) + (define set-node-multipole-expansion! set-node-6!) + (define set-node-near-field! set-node-7!) + (define set-node-interactive-field! set-node-8!)) + (define leaf-node? + (lambda (node) (null? (node-children node)))) + (begin (begin (define make-raw-particle + (lambda (particle-1 + particle-2 + particle-3 + particle-4 + particle-5 + particle-6) + (vector + ' + particle-1 + particle-2 + particle-3 + particle-4 + particle-5 + particle-6))) + (define particle? + (lambda (obj) + (if (vector? obj) + (if (= (vector-length obj) 7) + (eq? (vector-ref obj 0) ') + #f) + #f))) + (define particle-1 + (lambda (obj) + (if (particle? obj) + (void) + (error + 'particle-1 + "~s is not a ~s" + obj + ')) + (vector-ref obj 1))) + (define particle-2 + (lambda (obj) + (if (particle? obj) + (void) + (error + 'particle-2 + "~s is not a ~s" + obj + ')) + (vector-ref obj 2))) + (define particle-3 + (lambda (obj) + (if (particle? obj) + (void) + (error + 'particle-3 + "~s is not a ~s" + obj + ')) + (vector-ref obj 3))) + (define particle-4 + (lambda (obj) + (if (particle? obj) + (void) + (error + 'particle-4 + "~s is not a ~s" + obj + ')) + (vector-ref obj 4))) + (define particle-5 + (lambda (obj) + (if (particle? obj) + (void) + (error + 'particle-5 + "~s is not a ~s" + obj + ')) + (vector-ref obj 5))) + (define particle-6 + (lambda (obj) + (if (particle? obj) + (void) + (error + 'particle-6 + "~s is not a ~s" + obj + ')) + (vector-ref obj 6))) + (define set-particle-1! + (lambda (obj newval) + (if (particle? obj) + (void) + (error + 'set-particle-1! + "~s is not a ~s" + obj + ')) + (vector-set! obj 1 newval))) + (define set-particle-2! + (lambda (obj newval) + (if (particle? obj) + (void) + (error + 'set-particle-2! + "~s is not a ~s" + obj + ')) + (vector-set! obj 2 newval))) + (define set-particle-3! + (lambda (obj newval) + (if (particle? obj) + (void) + (error + 'set-particle-3! + "~s is not a ~s" + obj + ')) + (vector-set! obj 3 newval))) + (define set-particle-4! + (lambda (obj newval) + (if (particle? obj) + (void) + (error + 'set-particle-4! + "~s is not a ~s" + obj + ')) + (vector-set! obj 4 newval))) + (define set-particle-5! + (lambda (obj newval) + (if (particle? obj) + (void) + (error + 'set-particle-5! + "~s is not a ~s" + obj + ')) + (vector-set! obj 5 newval))) + (define set-particle-6! + (lambda (obj newval) + (if (particle? obj) + (void) + (error + 'set-particle-6! + "~s is not a ~s" + obj + ')) + (vector-set! obj 6 newval)))) + (define make-particle + (lambda (position + acceleration + d-acceleration + potential + d-potential + strength) + ((lambda () + (make-raw-particle + position + acceleration + d-acceleration + potential + d-potential + strength))))) + (define particle-position particle-1) + (define particle-acceleration particle-2) + (define particle-d-acceleration particle-3) + (define particle-potential particle-4) + (define particle-d-potential particle-5) + (define particle-strength particle-6) + (define set-particle-position! set-particle-1!) + (define set-particle-acceleration! set-particle-2!) + (define set-particle-d-acceleration! set-particle-3!) + (define set-particle-potential! set-particle-4!) + (define set-particle-d-potential! set-particle-5!) + (define set-particle-strength! set-particle-6!)) + (begin (begin (define make-raw-pt + (lambda (pt-1 pt-2 pt-3) + (vector ' pt-1 pt-2 pt-3))) + (define pt? + (lambda (obj) + (if (vector? obj) + (if (= (vector-length obj) 4) + (eq? (vector-ref obj 0) ') + #f) + #f))) + (define pt-1 + (lambda (obj) + (if (pt? obj) + (void) + (error 'pt-1 "~s is not a ~s" obj ')) + (vector-ref obj 1))) + (define pt-2 + (lambda (obj) + (if (pt? obj) + (void) + (error 'pt-2 "~s is not a ~s" obj ')) + (vector-ref obj 2))) + (define pt-3 + (lambda (obj) + (if (pt? obj) + (void) + (error 'pt-3 "~s is not a ~s" obj ')) + (vector-ref obj 3))) + (define set-pt-1! + (lambda (obj newval) + (if (pt? obj) + (void) + (error + 'set-pt-1! + "~s is not a ~s" + obj + ')) + (vector-set! obj 1 newval))) + (define set-pt-2! + (lambda (obj newval) + (if (pt? obj) + (void) + (error + 'set-pt-2! + "~s is not a ~s" + obj + ')) + (vector-set! obj 2 newval))) + (define set-pt-3! + (lambda (obj newval) + (if (pt? obj) + (void) + (error + 'set-pt-3! + "~s is not a ~s" + obj + ')) + (vector-set! obj 3 newval)))) + (define make-pt + (lambda (x y z) ((lambda () (make-raw-pt x y z))))) + (define pt-x pt-1) + (define pt-y pt-2) + (define pt-z pt-3) + (define set-pt-x! set-pt-1!) + (define set-pt-y! set-pt-2!) + (define set-pt-z! set-pt-3!))) + + ;(define-structure (tree + ; body + ; low-left-front-vertex + ; up-right-back-vertex)) + ; + ;(define-structure (node + ; center + ; low-left-front-vertex + ; up-right-back-vertex + ; children + ; particles + ; multipole-expansion + ; near-field + ; interactive-field)) + ; + ;(define (leaf-node? node) + ; (null? (node-children node))) + ; + ;(define-structure (particle + ; position + ; acceleration + ; d-acceleration + ; potential + ; d-potential + ; strength)) + ; + ;(define-structure (pt x y z)) + ; + (define (pt-r pt) + (sqrt (+ (* (pt-x pt) (pt-x pt)) + (* (pt-y pt) (pt-y pt)) + (* (pt-z pt) (pt-z pt))))) + + (define (pt-theta pt) + (let ((x (pt-x pt)) + (y (pt-y pt)) + (z (pt-z pt))) + (atan0 (sqrt (+ (* x x) (* y y))) z))) + + (define (pt-phi pt) + (let ((x (pt-x pt)) (y (pt-y pt))) + (atan0 y x))) + + (define (pt+ pt1 pt2) + (make-pt (+ (pt-x pt1) (pt-x pt2)) + (+ (pt-y pt1) (pt-y pt2)) + (+ (pt-z pt1) (pt-z pt2)))) + + (define (sum-vectors vectors) + (make-pt (apply:+ (map pt-x vectors)) + (apply:+ (map pt-y vectors)) + (apply:+ (map pt-z vectors)))) + + (define (pt- pt1 pt2) + (make-pt (- (pt-x pt1) (pt-x pt2)) + (- (pt-y pt1) (pt-y pt2)) + (- (pt-z pt1) (pt-z pt2)))) + + (define (pt-average pt1 pt2) + (pt-scalar* .5 (pt+ pt1 pt2))) + + (define (pt-scalar* scalar pt) + (make-pt (* scalar (pt-x pt)) + (* scalar (pt-y pt)) + (* scalar (pt-z pt)))) + + (define (within-box? pt pt1 pt2) + (and (<= (pt-x pt) (pt-x pt2)) (> (pt-x pt) (pt-x pt1)) + (<= (pt-y pt) (pt-y pt2)) (> (pt-y pt) (pt-y pt1)) + (<= (pt-z pt) (pt-z pt2)) (> (pt-z pt) (pt-z pt1)))) + + ;;; ========================================================== + ;;; Useful Things + ;;; ========================================================== + + (define (nfilter list predicate) + (let loop ((list list)) + (cond ((null? list) '()) + ((predicate (car list)) (cons (car list) (loop (cdr list)))) + (else (loop (cdr list)))))) + + ;;; array in the shape of a pyramid with each + ;;; element a function of the indices + + (define (make-cartesian-expansion func) + (let ((expansion (make-vector precision 0))) + (let loop1 ((i 0)) + (if (= i precision) + expansion + (let ((foo (make-vector (- precision i) 0))) + (vector-set! expansion i foo) + (let loop2 ((j 0)) + (if (= j (- precision i)) + (loop1 (+ 1 i)) + (let ((bar (make-vector (- precision i j) 0))) + (vector-set! foo j bar) + (let loop3 ((k 0)) + (if (= k (- precision i j)) + (loop2 (+ 1 j)) + (begin (vector-set! bar k (func i j k)) + (loop3 (+ 1 k))))))))))))) + + ;;; array in the shape of a triangle with each + ;;; element a function of the indices + + (define (make-spherical-expansion func) + (let ((expansion (make-vector precision 0))) + (let loop1 ((l 0)) + (if (= l precision) + expansion + (let ((foo (make-vector (+ 1 l) 0))) + (vector-set! expansion l foo) + (let loop2 ((m 0)) + (if (= m (+ 1 l)) + (loop1 (+ 1 l)) + (begin (vector-set! foo m (func l m)) + (loop2 (+ 1 m)))))))))) + + (define (spherical-ref expansion l m) + (let ((conj (lambda (z) (make-rectangular (real-part z) (- (imag-part z)))))) + (if (negative? m) + (conj (array-ref expansion l (- m))) + (array-ref expansion l m)))) + + (define (cartesian-expansion-sum expansions) + (make-cartesian-expansion + (lambda (i j k) + (apply:+ (map (lambda (expansion) + (array-ref expansion i j k)) + expansions))))) + + (define (spherical-expansion-sum expansions) + (make-spherical-expansion + (lambda (l m) + (apply:+ (map (lambda (expansion) + (spherical-ref expansion l m)) + expansions))))) + + (define (cartesian-zero-expansion) + (make-cartesian-expansion (lambda (i j k) 0))) + + (define (spherical-zero-expansion) + (make-spherical-expansion (lambda (l m) 0))) + + (define (sum-3d end1 end2 end3 func) + (let loop1 ((l 0) (sum 0)) + (if (> l end1) + sum + (loop1 + (+ 1 l) + (+ sum + (let loop2 ((m 0) (sum 0)) + (if (> m end2) + sum + (loop2 + (+ 1 m) + (+ sum + (let loop3 ((n 0) (sum 0)) + (if (> n end3) + sum + (loop3 (+ 1 n) + (+ sum (func l m n)))))))))))))) + + (define (sum2-3d end func) + (let loop1 ((l 0) (sum 0)) + (if (= l end) + sum + (loop1 + (+ 1 l) + (+ sum + (let loop2 ((m 0) (sum 0)) + (if (= (+ l m) end) + sum + (loop2 + (+ 1 m) + (+ sum + (let loop3 ((n 0) (sum 0)) + (if (= (+ l m n) end) + sum + (loop3 (+ 1 n) + (+ sum (func l m n)))))))))))))) + + (define (sum-2d end func) + (let loop1 ((l 0) (sum 0)) + (if (> l end) + sum + (loop1 (+ 1 l) + (+ sum (let loop2 ((m (- l)) (sum 0)) + (if (> m l) + sum + (loop2 (+ 1 m) + (+ sum (func l m)))))))))) + + (define (sum2-2d init func) + (let loop1 ((l init) (sum 0)) + (if (= l precision) + sum + (loop1 (+ 1 l) + (+ sum (let loop2 ((m (- l)) (sum 0)) + (if (> m l) + sum + (loop2 (+ 1 m) + (+ sum (func l m)))))))))) + + ;;; Storing factorials in a table + + (define fac + (let ((table (make-vector (* 4 precision) 0))) + (vector-set! table 0 1) + (let loop ((n 1)) + (if (= n (* 4 precision)) + (lambda (x) (vector-ref table x)) + (begin (vector-set! table + n + (* n (vector-ref table (- n 1)))) + (loop (+ 1 n))))))) + + ;;; The table for (* (-0.5) (-1.5) (-2.5) ... (+ -0.5 -i 1)) + + (define fac-1 + (let ((table (make-vector precision 0))) + (vector-set! table 0 1) + (let loop ((n 1)) + (if (= n precision) + (lambda (x) (vector-ref table x)) + (begin (vector-set! table + n + (* (- .5 n) + (vector-ref table (- n 1)))) + (loop (+ 1 n))))))) + + (define fac-2 + (let ((table (make-vector (* 4 precision) 0))) + (vector-set! table 0 1) + (let loop ((n 1)) + (if (= n (* 4 precision)) + (lambda (n) (if (< n 0) + 1 + (vector-ref table n))) + (begin (vector-set! table n (* (if (even? n) 1 n) + (vector-ref table (- n 1)))) + (loop (+ 1 n))))))) + + ;;; Storing the products of factorials in a table. + + (define prod-fac + (let ((table (make-cartesian-expansion + (lambda (i j k) (* (fac i) (fac j) (fac k)))))) + (lambda (i j k) (array-ref table i j k)))) + + (define n1/prod-fac + (let ((table (make-cartesian-expansion + (lambda (i j k) (/ (prod-fac i j k)))))) + (lambda (i j k) (array-ref table i j k)))) + + (define (assoc-legendre l m x) + (cond ((= l m) (* (expt -1 m) + (fac-2 (- (* 2 m) 1)) + (expt (- 1 (* x x)) (/ m 2)))) + ((= l (+ 1 m)) (* x (+ 1 (* 2 m)) (assoc-legendre m m x))) + (else (/ (- (* x (- (* 2 l) 1) (assoc-legendre (- l 1) m x)) + (* (+ l m -1) (assoc-legendre (- l 2) m x))) + (- l m))))) + + (define (eval-spherical-harmonic l m theta phi) + (let ((mm (abs m))) + (* (sqrt (/ (fac (- l mm)) (fac (+ l mm)))) + (assoc-legendre l mm (cos theta)) + (make-polar 1 (* m phi))))) + + (define (eval-spher-harm-phi-deriv l m theta phi) + (* (eval-spherical-harmonic l m theta phi) + m + (make-rectangular 0 1))) + + (define (eval-spher-harm-theta-deriv l m theta phi) + (let ((mm (abs m))) + (* (sqrt (/ (fac (- l mm)) (fac (+ l mm)))) + (make-polar 1 (* m phi)) + (- (sin theta)) + (assoc-legendre-deriv l mm (cos theta))))) + + (define (assoc-legendre-deriv l m x) + (cond ((= l m) (* (expt -1 (+ 1 m)) + (fac-2 (- (* 2 m) 1)) + m + (expt (- 1 (* x x)) (- (/ m 2) 1)) + x)) + ((= l (+ 1 m)) (* (+ 1 (* 2 m)) + (+ (assoc-legendre m m x) + (* x (assoc-legendre-deriv m m x))))) + (else (/ (- (* (- (* 2 l) 1) + (+ (assoc-legendre (- l 1) m x) + (* x (assoc-legendre-deriv (- l 1) m x)))) + (* (+ l m -1) (assoc-legendre-deriv (- l 2) m x))) + (- l m))))) + + ;;; ================================================================ + ;;; TREE CODE + ;;; ================================================================ + + (define (build-tree height near-size) + (let* ((vertex1 (make-pt -10 -10 -10)) + (vertex2 (make-pt 10 10 10)) + (tree (make-tree '() vertex1 vertex2))) + (let loop ((level 0) (pt1 vertex1) (pt2 vertex2)) + (let* ((half-diagonal (pt-scalar* .5 (pt- pt2 pt1))) + (diag-length/2 (pt-x half-diagonal))) + (insert-node tree level pt1 pt2) + (if (< level height) + (let ((child-pt1s + (map (lambda (offset) + (pt+ pt1 (pt-scalar* diag-length/2 offset))) + (list (make-pt 0 0 0) + (make-pt 0 0 1) + (make-pt 0 1 0) + (make-pt 1 0 0) + (make-pt 0 1 1) + (make-pt 1 0 1) + (make-pt 1 1 0) + (make-pt 1 1 1))))) + (for-each (lambda (child-pt1) + (loop (+ 1 level) + child-pt1 + (pt+ child-pt1 half-diagonal))) + child-pt1s))))) + (calc-near-and-interaction tree near-size) + tree)) + + (define (insert-node tree level pt1 pt2) + (let* ((center (pt-average pt1 pt2)) + (new-node (make-node center pt1 pt2 '() '() '() '() '()))) + (letrec ((insert-internal (lambda (node depth) + (if (= level depth) + (set-node-children! node + (cons new-node + (node-children node))) + (insert-internal (find-child node center) + (+ 1 depth)))))) + (if (= level 0) + (set-tree-body! tree new-node) + (insert-internal (tree-body tree) 1))))) + + (define (find-child node pos) + (let loop ((children (node-children node))) + (let ((child (car children))) + (if (within-box? pos + (node-low-left-front-vertex child) + (node-up-right-back-vertex child)) + child + (loop (cdr children)))))) + + (define (insert-particle tree particle) + (let* ((pos (particle-position particle))) + (letrec ((insert-internal (lambda (node) + (if (leaf-node? node) + (set-node-particles! + node + (cons particle (node-particles node))) + (insert-internal (find-child node pos)))))) + (if (within-box? pos + (tree-low-left-front-vertex tree) + (tree-up-right-back-vertex tree)) + (insert-internal (tree-body tree)) + (error 'insert-particle "particle not within boundaries of tree" particle))))) + + ;;; This function finds the near and + ;;; interaction fields for every node in the tree. + + (define (calc-near-and-interaction tree near-size) + (set-node-near-field! (tree-body tree) (list (tree-body tree))) + (let loop ((node (tree-body tree)) (parent #f)) + (if parent + (let* ((center (node-center node)) + (dist (* near-size + (abs (- (pt-x center) + (pt-x (node-center parent))))))) + (for-each + (lambda (parent-near) + (let ((interactives (list '()))) + (for-each + (lambda (child) + (if (> (pt-r (pt- center (node-center child))) dist) + (set-car! interactives (cons child (car interactives))) + (set-node-near-field! + node + (cons child (node-near-field node))))) + (node-children parent-near)) + (set-node-interactive-field! + node + (append (car interactives) (node-interactive-field node))))) + (node-near-field parent)))) + (for-each (lambda (child) (loop child node)) (node-children node)))) + + ;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; + ;; GO + + (define (initial-particle x y z m) + (make-particle (make-pt x y z) + (make-pt 0 0 0) + (make-pt 0 0 0) + 0 0 m)) + + (define (random-float bot top) + (+ (* (- top bot) + (/ (* (random 1000000) 1.0) 1000000.0)) + bot)) + + (define (random-particle) + (make-particle (make-pt (random-float -10.0 10.0) + (random-float -10.0 10.0) + (random-float -10.0 10.0)) + (make-pt 0 0 0) + (make-pt 0 0 0) + 0 0 1.0)) + + (define *particles* (list '())) + + (define (go depth precision n-particles) + (let ((tree (build-tree depth 27)) + (particles (let next ((i 0) (ps '())) + (if (<= i n-particles) + (next (+ i 1) (cons (random-particle) ps)) + ps)))) + (for-each (lambda (p) (insert-particle tree p)) particles) + (cartesian-algorithm tree) + (set-car! *particles* particles))) + + ;;; virtual time for cartesian-algorithm step + ;;; (go 1 3 10) 0.31 seconds + ;;; (go 3 5 128) 1397.31 + ;;; (go 3 5 256) 1625.29 + ;;; (go 3 5 512) 2380.35 + ;;; (go 2 5 128) 27.44 seconds + + (define (main . args) + (run-benchmark + "nbody" + nbody-iters + (lambda () #t) + (lambda (i j k) (go i j k)) + 2 5 128))) diff --git a/benchmarks/new/r6rs-benchmarks/nucleic.ss b/benchmarks/new/r6rs-benchmarks/nucleic.ss new file mode 100644 index 0000000..4966768 --- /dev/null +++ b/benchmarks/new/r6rs-benchmarks/nucleic.ss @@ -0,0 +1,3482 @@ +;;; NUCLEIC -- 3D structure determination of a nucleic acid. + +; Author: Marc Feeley (feeley@iro.umontreal.ca) +; +; Last modified: January 27, 1996 +; +; This program is a modified version of the program described in the paper: +; +; M. Feeley, M. Turcotte, G. Lapalme, "Using Multilisp for Solving +; Constraint Satisfaction Problems: an Application to Nucleic Acid 3D +; Structure Determination" published in the journal "Lisp and Symbolic +; Computation". +; +; The differences between this program and the original are described in +; the paper: +; +; "???" published in the "Journal of Functional Programming". + +; -- MATH UTILITIES ----------------------------------------------------------- + +(library (r6rs-benchmarks nucleic) + (export main) + (import (r6rs) (r6rs arithmetic flonums) (r6rs-benchmarks)) + (define FLOATatan atan) + (define FLOATcos cos) + (define FLOATsin sin) + (define-syntax nuc-const + (syntax-rules () + [(_ x* ...) '#(x* ...)])) + + (define constant-pi 3.14159265358979323846) + (define constant-minus-pi -3.14159265358979323846) + (define constant-pi/2 1.57079632679489661923) + (define constant-minus-pi/2 -1.57079632679489661923) + + (define (math-atan2 y x) + (cond ((fl>? x 0.0) + (FLOATatan (fl/ y x))) + ((fl? x m) x m) (cdr l)))))) + + (define (run) + (most-distant-atom (pseudoknot))) + + (define (main . args) + (run-benchmark + "nucleic" + nucleic-iters + (lambda (result) + (and (number? result) + (let ((x (fl/ result 33.797594890762724))) + (and (fl>? x 0.999999) (flsymbol ""))) - (lambda () invisible))) - -(define (apply:+ xs) - (do ((result 0.0 (FLOAT+ result (car xs))) - (xs xs (cdr xs))) - ((null? xs) result))) - -;; code is slightly broken... - -(define vect (vector)) -; minimal standard random number generator -; 32 bit integer version -; cacm 31 10, oct 88 -; - -(define *seed* (list 1)) - -(define (srand seed) - (set-car! *seed* seed)) - -(define (rand) - (let* ((hi (quotient (car *seed*) 127773)) - (lo (modulo (car *seed*) 127773)) - (test (- (* 16807 lo) (* 2836 hi)))) - (if (> test 0) - (set-car! *seed* test) - (set-car! *seed* (+ test 2147483647))) - (car *seed*))) - -;; return a random number in the interval [0,n) -(define random - (lambda (n) - (modulo (abs (rand)) n))) - - -(define (array-ref a . indices) - (let loop ((a a) (indices indices)) - (if (null? indices) - a - (loop (vector-ref a (car indices)) (cdr indices))))) - -(define (atan0 y x) - (if (and (= x y) (= x 0)) 0 (atan y x))) - - -;change this to desired precision -;measured in order of expansions calculated -(define precision 10) - -;;; ========================================================= -;;; Algorithm -;;; ========================================================= - -(define (cartesian-algorithm tree) - (up! tree - cartesian-make-multipole-expansion - cartesian-multipole-shift - cartesian-expansion-sum) - (down! tree - cartesian-multipole-to-local-convert - cartesian-local-shift - cartesian-eval-local-expansion - cartesian-expansion-sum - cartesian-zero-expansion)) - -(define (spherical-algorithm tree) - (up! tree - spherical-make-multipole-expansion - spherical-multipole-shift - spherical-expansion-sum) - (down! tree - spherical-multipole-to-local-convert - spherical-local-shift - spherical-eval-local-expansion - spherical-expansion-sum - spherical-zero-expansion)) - -;;; The upward path in the algorithm calculates -;;; multipole expansions at every node. - -(define (up! tree - make-multipole-expansion - multipole-shift - expansion-sum) - (let loop ((node (tree-body tree))) - (define center (node-center node)) - - (if (leaf-node? node) - - (let ((multipole-expansion - (expansion-sum - (map (lambda (particle) - (make-multipole-expansion - (pt- (particle-position particle) center) - (particle-strength particle))) - (node-particles node))))) - (set-node-multipole-expansion! node multipole-expansion) - (cons center multipole-expansion)) - - (let ((multipole-expansion - (expansion-sum - (map (lambda (child) - (define center-and-expansion (loop child)) - (multipole-shift (pt- (car center-and-expansion) - center) - (cdr center-and-expansion))) - (node-children node))))) - (set-node-multipole-expansion! node multipole-expansion) - (cons center multipole-expansion))))) - -;;; Downward path of the algorithm which calculates local expansionss -;;; at every node and accelerations and potentials at each particle. - -(define (down! tree - multipole-to-local-convert - local-shift - eval-local-expansion - expansion-sum - zero-expansion) - (let loop ((node (tree-body tree)) - (parent-local-expansion (zero-expansion)) - (parent-center (node-center (tree-body tree)))) - (let* ((center (node-center node)) - (interactive-sum - (expansion-sum - (map (lambda (interactive) - (multipole-to-local-convert - (pt- (node-center interactive) center) - (node-multipole-expansion interactive))) - (node-interactive-field node)))) - (local-expansion - (expansion-sum (list (local-shift (pt- center parent-center) - parent-local-expansion) - interactive-sum)))) - (if (leaf-node? node) - (eval-potentials-and-accelerations - node - local-expansion - eval-local-expansion) - (for-each (lambda (child) (loop child local-expansion center)) - (node-children node)))))) - -(define (eval-potentials-and-accelerations - node - local-expansion - eval-local-expansion) - (let ((center (node-center node)) - (near-field (apply append (map node-particles - (node-near-field node))))) - (for-each (lambda (particle) - (let* ((pos (particle-position particle)) - (far-field-accel-and-poten - (eval-local-expansion (pt- pos center) - local-expansion))) - (set-particle-acceleration! - particle - (pt+ (car far-field-accel-and-poten) - (sum-vectors - (map (lambda (near) - (direct-accel (pt- (particle-position near) - pos) - (particle-strength near))) - (nfilter near-field - (lambda (near) - (not (eq? near particle)))))))) - (set-particle-potential! - particle - (+ (cdr far-field-accel-and-poten) - (apply:+ (map (lambda (near) - (direct-poten - (pt- (particle-position near) pos) - (particle-strength near))) - (nfilter near-field - (lambda (near) - (not - (eq? near particle)))))))))) - (node-particles node)))) - -;;; ================================================================ -;;; Expansion Theorems -;;; ================================================================ - -(define (cartesian-make-multipole-expansion pt strength) - (let ((-x (- (pt-x pt))) - (-y (- (pt-y pt))) - (-z (- (pt-z pt)))) - (make-cartesian-expansion - (lambda (i j k) (* strength - (expt -x i) - (expt -y j) - (expt -z k) - (1/prod-fac i j k)))))) - -(define (spherical-make-multipole-expansion pt strength) - (let ((r (pt-r pt)) - (theta (pt-theta pt)) - (phi (pt-phi pt))) - (make-spherical-expansion - (lambda (l m) - (* strength - (expt r l) - (eval-spherical-harmonic l (- m) theta phi)))))) - -;;; ================================================================== -;;; Shifting lemmas -;;; ================================================================== - -;;; Shift multipole expansion - -(define (cartesian-multipole-shift pt multipole-expansion) - (let ((pt-expansion (cartesian-make-multipole-expansion pt 1))) - (make-cartesian-expansion - (lambda (i j k) - (sum-3d i j k - (lambda (l m n) - (* (array-ref multipole-expansion l m n) - (array-ref pt-expansion (- i l) (- j m) (- k n))))))))) - -(define (spherical-multipole-shift pt multipole-expansion) - (let ((r (pt-r pt)) - (theta (pt-theta pt)) - (phi (pt-phi pt))) - (letrec ((foo (lambda (a b) - (if (< (* a b) 0) - (expt -1 (min (abs a) (abs b))) - 1))) - (bar (lambda (a b) - (/ (expt -1 a) - (sqrt (* (fac (- a b)) (fac (+ a b)))))))) - (let ((pt-expansion (make-spherical-expansion - (lambda (l m) - (* (eval-spherical-harmonic l m theta phi) - (bar l m) - (expt r l)))))) - (make-spherical-expansion - (lambda (j k) - (sum-2d j - (lambda (l m) - (if (> (abs (- k m)) (- j l)) - 0 - (* (spherical-ref multipole-expansion (- j l) (- k m)) - (foo m (- k m)) - (bar (- j l) (- k m)) - (spherical-ref pt-expansion l (- m)) - (/ (bar j k)))))))))))) - -;;; Convert multipole to local - -(define (cartesian-multipole-to-local-convert pt multipole-expansion) - (define pt-expansion - (let* ((1/radius (/ (pt-r vect))) - (2cosines (pt-scalar* (* 2 1/radius) vect)) - (x (pt-x 2cosines)) - (y (pt-y 2cosines)) - (z (pt-z 2cosines))) - (make-cartesian-expansion - (lambda (i j k) - (define ijk (+ i j k)) - (* (expt -1 ijk) - (expt 1/radius (+ 1 ijk)) - (prod-fac i j k) - (sum-3d (/ i 2) (/ j 2) (/ k 2) - (lambda (l m n) - (* (fac-1 (- ijk l m n)) - (1/prod-fac l m n) - (1/prod-fac (- i (* 2 l)) - (- j (* 2 m)) - (- k (* 2 n))) - (expt x (- i (* 2 l))) - (expt y (- j (* 2 m))) - (expt z (- k (* 2 n))))))))))) - (make-cartesian-expansion - (lambda (i j k) - (sum2-3d (- precision i j k) - (lambda (l m n) - (* (array-ref multipole-expansion l m n) - (array-ref pt-expansion (+ i l) (+ j m) (+ k n)))))))) - -(define (spherical-multipole-to-local-convert pt multipole-expansion) - (let* ((r (pt-r pt)) - (theta (pt-theta pt)) - (phi (pt-phi pt)) - (foo (lambda (a b c) - (* (expt -1 b) - (if (> (* a c) 0) - (expt -1 (min (abs a) (abs c))) - 1)))) - (bar (lambda (a b) - (/ (expt -1 a) - (sqrt (* (fac (- a b)) (fac (+ a b))))))) - (pt-expansion (make-spherical-expansion - (lambda (l m) - (/ (eval-spherical-harmonic l m theta phi) - (bar l m) - (expt r (+ 1 l))))))) - (make-spherical-expansion - (lambda (j k) - (* (bar j k) - (sum-2d (- precision j 1) - (lambda (l m) - (* (spherical-ref multipole-expansion l m) - (foo k l m) - (bar l m) - (spherical-ref pt-expansion (+ j l) (- m k)))))))))) - -;;; Shift local expansion - -(define (cartesian-local-shift pt local-expansion) - (let* ((x (pt-x pt)) - (y (pt-y pt)) - (z (pt-z pt)) - (expts (make-cartesian-expansion - (lambda (l m n) (* (expt x l) - (expt y m) - (expt z n)))))) - (make-cartesian-expansion - (lambda (i j k) - (sum2-3d (- precision i j k) - (lambda (l m n) - (* (array-ref local-expansion (+ i l) (+ j m) (+ k n)) - (array-ref expts l m n) - (1/prod-fac l m n)))))))) - -(define (spherical-local-shift pt local-expansion) - (let* ((pt (pt- (make-pt 0 0 0) pt)) - (r (pt-r pt)) - (theta (pt-theta pt)) - (phi (pt-phi pt)) - (foo (lambda (a b c) - (* (expt -1 a) - (expt -1 (/ (+ (abs (- b c)) - (abs b) - (- (abs c))) - 2))))) - (bar (lambda (a b) - (/ (expt -1 a) - (sqrt (* (fac (- a b)) - (fac (+ a b))))))) - (stuff (make-spherical-expansion - (lambda (l m) - (* (eval-spherical-harmonic l m theta phi) - (expt r l)))))) - (make-spherical-expansion - (lambda (j k) - (sum2-2d j (lambda (l m) - (if (> (abs (- m k)) (- l j)) - 0 - (* (spherical-ref local-expansion l m) - (bar (- l j) (- m k)) - (bar j k) - (spherical-ref stuff (- l j) (- m k)) - (/ (foo (- l j) (- m k) m) (bar l m)))))))))) - -;;; Evaluate the resulting local expansion at point pt. - -(define (cartesian-eval-local-expansion pt local-expansion) - (let* ((x (pt-x pt)) - (y (pt-y pt)) - (z (pt-z pt)) - (local-expansion - (make-cartesian-expansion - (lambda (i j k) - (* (array-ref local-expansion i j k) - (1/prod-fac i j k))))) - (expts (make-cartesian-expansion - (lambda (i j k) - (* (expt x i) (expt y j) (expt z k)))))) - (cons (make-pt - (sum2-3d (- precision 1) - (lambda (l m n) - (* (array-ref expts l m n) - (+ 1 l) - (array-ref local-expansion (+ 1 l) m n)))) - (sum2-3d (- precision 1) - (lambda (l m n) - (* (array-ref expts l m n) - (+ 1 m) - (array-ref local-expansion l (+ 1 m) n)))) - (sum2-3d (- precision 1) - (lambda (l m n) - (* (array-ref expts l m n) - (+ 1 n) - (array-ref local-expansion l m (+ 1 n)))))) - (sum2-3d precision - (lambda (l m n) - (* (array-ref expts l m n) - (array-ref local-expansion l m n))))))) - -(define (spherical-eval-local-expansion pt local-expansion) - (let* ((r (pt-r pt)) - (x (pt-x pt)) - (y (pt-y pt)) - (z (pt-z pt)) - (rho-sq (+ (* x x) (* y y))) - (theta (pt-theta pt)) - (phi (pt-phi pt)) - (r-deriv - (real-part - (sum-2d (- precision 1) - (lambda (l m) - (* (spherical-ref local-expansion l m) - (expt r (- l 1)) - l - (eval-spherical-harmonic l m theta phi)))))) - (theta-deriv - (real-part - (sum-2d (- precision 1) - (lambda (l m) - (* (spherical-ref local-expansion l m) - (expt r l) - (eval-spher-harm-theta-deriv l m theta phi)))))) - (phi-deriv - (real-part - (sum-2d (- precision 1) - (lambda (l m) - (* (spherical-ref local-expansion l m) - (expt r l) - (eval-spher-harm-phi-deriv l m theta phi))))))) - (cons (make-pt - (+ (* r-deriv (/ x r)) - (* theta-deriv (/ x (sqrt rho-sq) (+ z (/ rho-sq z)))) - (* phi-deriv -1 (/ y rho-sq))) - (+ (* r-deriv (/ y r)) - (* theta-deriv (/ y (sqrt rho-sq) (+ z (/ rho-sq z)))) - (/ phi-deriv x (+ 1 (/ (* y y) x x)))) - (+ (* r-deriv (/ z r)) - (* theta-deriv (/ -1 r r) (sqrt rho-sq)))) - (real-part (sum-2d (- precision 1) - (lambda (l m) - (* (spherical-ref local-expansion l m) - (eval-spherical-harmonic l m theta phi) - (expt r l)))))))) - -;;; Direct calculation of acceleration and potential - -(define (direct-accel pt strength) - (pt-scalar* (/ strength (expt (pt-r pt) 3)) - pt)) - -(define (direct-poten pt strength) - (/ strength (pt-r pt))) - -;;; ================================================================= -;;; TREES NODES PARTICLES and POINTS -;;; ================================================================= - -(begin (begin (begin (define make-raw-tree - (lambda (tree-1 tree-2 tree-3) - (vector ' tree-1 tree-2 tree-3))) - (define tree? - (lambda (obj) - (if (vector? obj) - (if (= (vector-length obj) 4) - (eq? (vector-ref obj 0) ') - #f) - #f))) - (define tree-1 - (lambda (obj) - (if (tree? obj) - (void) - (error - 'tree-1 - "~s is not a ~s" - obj - ')) - (vector-ref obj 1))) - (define tree-2 - (lambda (obj) - (if (tree? obj) - (void) - (error - 'tree-2 - "~s is not a ~s" - obj - ')) - (vector-ref obj 2))) - (define tree-3 - (lambda (obj) - (if (tree? obj) - (void) - (error - 'tree-3 - "~s is not a ~s" - obj - ')) - (vector-ref obj 3))) - (define set-tree-1! - (lambda (obj newval) - (if (tree? obj) - (void) - (error - 'set-tree-1! - "~s is not a ~s" - obj - ')) - (vector-set! obj 1 newval))) - (define set-tree-2! - (lambda (obj newval) - (if (tree? obj) - (void) - (error - 'set-tree-2! - "~s is not a ~s" - obj - ')) - (vector-set! obj 2 newval))) - (define set-tree-3! - (lambda (obj newval) - (if (tree? obj) - (void) - (error - 'set-tree-3! - "~s is not a ~s" - obj - ')) - (vector-set! obj 3 newval)))) - (define make-tree - (lambda (body low-left-front-vertex up-right-back-vertex) - ((lambda () - (make-raw-tree - body - low-left-front-vertex - up-right-back-vertex))))) - (define tree-body tree-1) - (define tree-low-left-front-vertex tree-2) - (define tree-up-right-back-vertex tree-3) - (define set-tree-body! set-tree-1!) - (define set-tree-low-left-front-vertex! set-tree-2!) - (define set-tree-up-right-back-vertex! set-tree-3!)) - (begin (begin (define make-raw-node - (lambda (node-1 - node-2 - node-3 - node-4 - node-5 - node-6 - node-7 - node-8) - (vector - ' - node-1 - node-2 - node-3 - node-4 - node-5 - node-6 - node-7 - node-8))) - (define node? - (lambda (obj) - (if (vector? obj) - (if (= (vector-length obj) 9) - (eq? (vector-ref obj 0) ') - #f) - #f))) - (define node-1 - (lambda (obj) - (if (node? obj) - (void) - (error - 'node-1 - "~s is not a ~s" - obj - ')) - (vector-ref obj 1))) - (define node-2 - (lambda (obj) - (if (node? obj) - (void) - (error - 'node-2 - "~s is not a ~s" - obj - ')) - (vector-ref obj 2))) - (define node-3 - (lambda (obj) - (if (node? obj) - (void) - (error - 'node-3 - "~s is not a ~s" - obj - ')) - (vector-ref obj 3))) - (define node-4 - (lambda (obj) - (if (node? obj) - (void) - (error - 'node-4 - "~s is not a ~s" - obj - ')) - (vector-ref obj 4))) - (define node-5 - (lambda (obj) - (if (node? obj) - (void) - (error - 'node-5 - "~s is not a ~s" - obj - ')) - (vector-ref obj 5))) - (define node-6 - (lambda (obj) - (if (node? obj) - (void) - (error - 'node-6 - "~s is not a ~s" - obj - ')) - (vector-ref obj 6))) - (define node-7 - (lambda (obj) - (if (node? obj) - (void) - (error - 'node-7 - "~s is not a ~s" - obj - ')) - (vector-ref obj 7))) - (define node-8 - (lambda (obj) - (if (node? obj) - (void) - (error - 'node-8 - "~s is not a ~s" - obj - ')) - (vector-ref obj 8))) - (define set-node-1! - (lambda (obj newval) - (if (node? obj) - (void) - (error - 'set-node-1! - "~s is not a ~s" - obj - ')) - (vector-set! obj 1 newval))) - (define set-node-2! - (lambda (obj newval) - (if (node? obj) - (void) - (error - 'set-node-2! - "~s is not a ~s" - obj - ')) - (vector-set! obj 2 newval))) - (define set-node-3! - (lambda (obj newval) - (if (node? obj) - (void) - (error - 'set-node-3! - "~s is not a ~s" - obj - ')) - (vector-set! obj 3 newval))) - (define set-node-4! - (lambda (obj newval) - (if (node? obj) - (void) - (error - 'set-node-4! - "~s is not a ~s" - obj - ')) - (vector-set! obj 4 newval))) - (define set-node-5! - (lambda (obj newval) - (if (node? obj) - (void) - (error - 'set-node-5! - "~s is not a ~s" - obj - ')) - (vector-set! obj 5 newval))) - (define set-node-6! - (lambda (obj newval) - (if (node? obj) - (void) - (error - 'set-node-6! - "~s is not a ~s" - obj - ')) - (vector-set! obj 6 newval))) - (define set-node-7! - (lambda (obj newval) - (if (node? obj) - (void) - (error - 'set-node-7! - "~s is not a ~s" - obj - ')) - (vector-set! obj 7 newval))) - (define set-node-8! - (lambda (obj newval) - (if (node? obj) - (void) - (error - 'set-node-8! - "~s is not a ~s" - obj - ')) - (vector-set! obj 8 newval)))) - (define make-node - (lambda (center - low-left-front-vertex - up-right-back-vertex - children - particles - multipole-expansion - near-field - interactive-field) - ((lambda () - (make-raw-node - center - low-left-front-vertex - up-right-back-vertex - children - particles - multipole-expansion - near-field - interactive-field))))) - (define node-center node-1) - (define node-low-left-front-vertex node-2) - (define node-up-right-back-vertex node-3) - (define node-children node-4) - (define node-particles node-5) - (define node-multipole-expansion node-6) - (define node-near-field node-7) - (define node-interactive-field node-8) - (define set-node-center! set-node-1!) - (define set-node-low-left-front-vertex! set-node-2!) - (define set-node-up-right-back-vertex! set-node-3!) - (define set-node-children! set-node-4!) - (define set-node-particles! set-node-5!) - (define set-node-multipole-expansion! set-node-6!) - (define set-node-near-field! set-node-7!) - (define set-node-interactive-field! set-node-8!)) - (define leaf-node? - (lambda (node) (null? (node-children node)))) - (begin (begin (define make-raw-particle - (lambda (particle-1 - particle-2 - particle-3 - particle-4 - particle-5 - particle-6) - (vector - ' - particle-1 - particle-2 - particle-3 - particle-4 - particle-5 - particle-6))) - (define particle? - (lambda (obj) - (if (vector? obj) - (if (= (vector-length obj) 7) - (eq? (vector-ref obj 0) ') - #f) - #f))) - (define particle-1 - (lambda (obj) - (if (particle? obj) - (void) - (error - 'particle-1 - "~s is not a ~s" - obj - ')) - (vector-ref obj 1))) - (define particle-2 - (lambda (obj) - (if (particle? obj) - (void) - (error - 'particle-2 - "~s is not a ~s" - obj - ')) - (vector-ref obj 2))) - (define particle-3 - (lambda (obj) - (if (particle? obj) - (void) - (error - 'particle-3 - "~s is not a ~s" - obj - ')) - (vector-ref obj 3))) - (define particle-4 - (lambda (obj) - (if (particle? obj) - (void) - (error - 'particle-4 - "~s is not a ~s" - obj - ')) - (vector-ref obj 4))) - (define particle-5 - (lambda (obj) - (if (particle? obj) - (void) - (error - 'particle-5 - "~s is not a ~s" - obj - ')) - (vector-ref obj 5))) - (define particle-6 - (lambda (obj) - (if (particle? obj) - (void) - (error - 'particle-6 - "~s is not a ~s" - obj - ')) - (vector-ref obj 6))) - (define set-particle-1! - (lambda (obj newval) - (if (particle? obj) - (void) - (error - 'set-particle-1! - "~s is not a ~s" - obj - ')) - (vector-set! obj 1 newval))) - (define set-particle-2! - (lambda (obj newval) - (if (particle? obj) - (void) - (error - 'set-particle-2! - "~s is not a ~s" - obj - ')) - (vector-set! obj 2 newval))) - (define set-particle-3! - (lambda (obj newval) - (if (particle? obj) - (void) - (error - 'set-particle-3! - "~s is not a ~s" - obj - ')) - (vector-set! obj 3 newval))) - (define set-particle-4! - (lambda (obj newval) - (if (particle? obj) - (void) - (error - 'set-particle-4! - "~s is not a ~s" - obj - ')) - (vector-set! obj 4 newval))) - (define set-particle-5! - (lambda (obj newval) - (if (particle? obj) - (void) - (error - 'set-particle-5! - "~s is not a ~s" - obj - ')) - (vector-set! obj 5 newval))) - (define set-particle-6! - (lambda (obj newval) - (if (particle? obj) - (void) - (error - 'set-particle-6! - "~s is not a ~s" - obj - ')) - (vector-set! obj 6 newval)))) - (define make-particle - (lambda (position - acceleration - d-acceleration - potential - d-potential - strength) - ((lambda () - (make-raw-particle - position - acceleration - d-acceleration - potential - d-potential - strength))))) - (define particle-position particle-1) - (define particle-acceleration particle-2) - (define particle-d-acceleration particle-3) - (define particle-potential particle-4) - (define particle-d-potential particle-5) - (define particle-strength particle-6) - (define set-particle-position! set-particle-1!) - (define set-particle-acceleration! set-particle-2!) - (define set-particle-d-acceleration! set-particle-3!) - (define set-particle-potential! set-particle-4!) - (define set-particle-d-potential! set-particle-5!) - (define set-particle-strength! set-particle-6!)) - (begin (begin (define make-raw-pt - (lambda (pt-1 pt-2 pt-3) - (vector ' pt-1 pt-2 pt-3))) - (define pt? - (lambda (obj) - (if (vector? obj) - (if (= (vector-length obj) 4) - (eq? (vector-ref obj 0) ') - #f) - #f))) - (define pt-1 - (lambda (obj) - (if (pt? obj) - (void) - (error 'pt-1 "~s is not a ~s" obj ')) - (vector-ref obj 1))) - (define pt-2 - (lambda (obj) - (if (pt? obj) - (void) - (error 'pt-2 "~s is not a ~s" obj ')) - (vector-ref obj 2))) - (define pt-3 - (lambda (obj) - (if (pt? obj) - (void) - (error 'pt-3 "~s is not a ~s" obj ')) - (vector-ref obj 3))) - (define set-pt-1! - (lambda (obj newval) - (if (pt? obj) - (void) - (error - 'set-pt-1! - "~s is not a ~s" - obj - ')) - (vector-set! obj 1 newval))) - (define set-pt-2! - (lambda (obj newval) - (if (pt? obj) - (void) - (error - 'set-pt-2! - "~s is not a ~s" - obj - ')) - (vector-set! obj 2 newval))) - (define set-pt-3! - (lambda (obj newval) - (if (pt? obj) - (void) - (error - 'set-pt-3! - "~s is not a ~s" - obj - ')) - (vector-set! obj 3 newval)))) - (define make-pt - (lambda (x y z) ((lambda () (make-raw-pt x y z))))) - (define pt-x pt-1) - (define pt-y pt-2) - (define pt-z pt-3) - (define set-pt-x! set-pt-1!) - (define set-pt-y! set-pt-2!) - (define set-pt-z! set-pt-3!))) - -;(define-structure (tree -; body -; low-left-front-vertex -; up-right-back-vertex)) -; -;(define-structure (node -; center -; low-left-front-vertex -; up-right-back-vertex -; children -; particles -; multipole-expansion -; near-field -; interactive-field)) -; -;(define (leaf-node? node) -; (null? (node-children node))) -; -;(define-structure (particle -; position -; acceleration -; d-acceleration -; potential -; d-potential -; strength)) -; -;(define-structure (pt x y z)) -; -(define (pt-r pt) - (sqrt (+ (* (pt-x pt) (pt-x pt)) - (* (pt-y pt) (pt-y pt)) - (* (pt-z pt) (pt-z pt))))) - -(define (pt-theta pt) - (let ((x (pt-x pt)) - (y (pt-y pt)) - (z (pt-z pt))) - (atan0 (sqrt (+ (* x x) (* y y))) z))) - -(define (pt-phi pt) - (let ((x (pt-x pt)) (y (pt-y pt))) - (atan0 y x))) - -(define (pt+ pt1 pt2) - (make-pt (+ (pt-x pt1) (pt-x pt2)) - (+ (pt-y pt1) (pt-y pt2)) - (+ (pt-z pt1) (pt-z pt2)))) - -(define (sum-vectors vectors) - (make-pt (apply:+ (map pt-x vectors)) - (apply:+ (map pt-y vectors)) - (apply:+ (map pt-z vectors)))) - -(define (pt- pt1 pt2) - (make-pt (- (pt-x pt1) (pt-x pt2)) - (- (pt-y pt1) (pt-y pt2)) - (- (pt-z pt1) (pt-z pt2)))) - -(define (pt-average pt1 pt2) - (pt-scalar* .5 (pt+ pt1 pt2))) - -(define (pt-scalar* scalar pt) - (make-pt (* scalar (pt-x pt)) - (* scalar (pt-y pt)) - (* scalar (pt-z pt)))) - -(define (within-box? pt pt1 pt2) - (and (<= (pt-x pt) (pt-x pt2)) (> (pt-x pt) (pt-x pt1)) - (<= (pt-y pt) (pt-y pt2)) (> (pt-y pt) (pt-y pt1)) - (<= (pt-z pt) (pt-z pt2)) (> (pt-z pt) (pt-z pt1)))) - -;;; ========================================================== -;;; Useful Things -;;; ========================================================== - -(define (nfilter list predicate) - (let loop ((list list)) - (cond ((null? list) '()) - ((predicate (car list)) (cons (car list) (loop (cdr list)))) - (else (loop (cdr list)))))) - -;;; array in the shape of a pyramid with each -;;; element a function of the indices - -(define (make-cartesian-expansion func) - (let ((expansion (make-vector precision 0))) - (let loop1 ((i 0)) - (if (= i precision) - expansion - (let ((foo (make-vector (- precision i) 0))) - (vector-set! expansion i foo) - (let loop2 ((j 0)) - (if (= j (- precision i)) - (loop1 (+ 1 i)) - (let ((bar (make-vector (- precision i j) 0))) - (vector-set! foo j bar) - (let loop3 ((k 0)) - (if (= k (- precision i j)) - (loop2 (+ 1 j)) - (begin (vector-set! bar k (func i j k)) - (loop3 (+ 1 k))))))))))))) - -;;; array in the shape of a triangle with each -;;; element a function of the indices - -(define (make-spherical-expansion func) - (let ((expansion (make-vector precision 0))) - (let loop1 ((l 0)) - (if (= l precision) - expansion - (let ((foo (make-vector (+ 1 l) 0))) - (vector-set! expansion l foo) - (let loop2 ((m 0)) - (if (= m (+ 1 l)) - (loop1 (+ 1 l)) - (begin (vector-set! foo m (func l m)) - (loop2 (+ 1 m)))))))))) - -(define (spherical-ref expansion l m) - (let ((conj (lambda (z) (make-rectangular (real-part z) (- (imag-part z)))))) - (if (negative? m) - (conj (array-ref expansion l (- m))) - (array-ref expansion l m)))) - -(define (cartesian-expansion-sum expansions) - (make-cartesian-expansion - (lambda (i j k) - (apply:+ (map (lambda (expansion) - (array-ref expansion i j k)) - expansions))))) - -(define (spherical-expansion-sum expansions) - (make-spherical-expansion - (lambda (l m) - (apply:+ (map (lambda (expansion) - (spherical-ref expansion l m)) - expansions))))) - -(define (cartesian-zero-expansion) - (make-cartesian-expansion (lambda (i j k) 0))) - -(define (spherical-zero-expansion) - (make-spherical-expansion (lambda (l m) 0))) - -(define (sum-3d end1 end2 end3 func) - (let loop1 ((l 0) (sum 0)) - (if (> l end1) - sum - (loop1 - (+ 1 l) - (+ sum - (let loop2 ((m 0) (sum 0)) - (if (> m end2) - sum - (loop2 - (+ 1 m) - (+ sum - (let loop3 ((n 0) (sum 0)) - (if (> n end3) - sum - (loop3 (+ 1 n) - (+ sum (func l m n)))))))))))))) - -(define (sum2-3d end func) - (let loop1 ((l 0) (sum 0)) - (if (= l end) - sum - (loop1 - (+ 1 l) - (+ sum - (let loop2 ((m 0) (sum 0)) - (if (= (+ l m) end) - sum - (loop2 - (+ 1 m) - (+ sum - (let loop3 ((n 0) (sum 0)) - (if (= (+ l m n) end) - sum - (loop3 (+ 1 n) - (+ sum (func l m n)))))))))))))) - -(define (sum-2d end func) - (let loop1 ((l 0) (sum 0)) - (if (> l end) - sum - (loop1 (+ 1 l) - (+ sum (let loop2 ((m (- l)) (sum 0)) - (if (> m l) - sum - (loop2 (+ 1 m) - (+ sum (func l m)))))))))) - -(define (sum2-2d init func) - (let loop1 ((l init) (sum 0)) - (if (= l precision) - sum - (loop1 (+ 1 l) - (+ sum (let loop2 ((m (- l)) (sum 0)) - (if (> m l) - sum - (loop2 (+ 1 m) - (+ sum (func l m)))))))))) - -;;; Storing factorials in a table - -(define fac - (let ((table (make-vector (* 4 precision) 0))) - (vector-set! table 0 1) - (let loop ((n 1)) - (if (= n (* 4 precision)) - (lambda (x) (vector-ref table x)) - (begin (vector-set! table - n - (* n (vector-ref table (- n 1)))) - (loop (+ 1 n))))))) - -;;; The table for (* (-0.5) (-1.5) (-2.5) ... (+ -0.5 -i 1)) - -(define fac-1 - (let ((table (make-vector precision 0))) - (vector-set! table 0 1) - (let loop ((n 1)) - (if (= n precision) - (lambda (x) (vector-ref table x)) - (begin (vector-set! table - n - (* (- .5 n) - (vector-ref table (- n 1)))) - (loop (+ 1 n))))))) - -(define fac-2 - (let ((table (make-vector (* 4 precision) 0))) - (vector-set! table 0 1) - (let loop ((n 1)) - (if (= n (* 4 precision)) - (lambda (n) (if (< n 0) - 1 - (vector-ref table n))) - (begin (vector-set! table n (* (if (even? n) 1 n) - (vector-ref table (- n 1)))) - (loop (+ 1 n))))))) - -;;; Storing the products of factorials in a table. - -(define prod-fac - (let ((table (make-cartesian-expansion - (lambda (i j k) (* (fac i) (fac j) (fac k)))))) - (lambda (i j k) (array-ref table i j k)))) - -(define 1/prod-fac - (let ((table (make-cartesian-expansion - (lambda (i j k) (/ (prod-fac i j k)))))) - (lambda (i j k) (array-ref table i j k)))) - -(define (assoc-legendre l m x) - (cond ((= l m) (* (expt -1 m) - (fac-2 (- (* 2 m) 1)) - (expt (- 1 (* x x)) (/ m 2)))) - ((= l (+ 1 m)) (* x (+ 1 (* 2 m)) (assoc-legendre m m x))) - (else (/ (- (* x (- (* 2 l) 1) (assoc-legendre (- l 1) m x)) - (* (+ l m -1) (assoc-legendre (- l 2) m x))) - (- l m))))) - -(define (eval-spherical-harmonic l m theta phi) - (let ((mm (abs m))) - (* (sqrt (/ (fac (- l mm)) (fac (+ l mm)))) - (assoc-legendre l mm (cos theta)) - (make-polar 1 (* m phi))))) - -(define (eval-spher-harm-phi-deriv l m theta phi) - (* (eval-spherical-harmonic l m theta phi) - m - (make-rectangular 0 1))) - -(define (eval-spher-harm-theta-deriv l m theta phi) - (let ((mm (abs m))) - (* (sqrt (/ (fac (- l mm)) (fac (+ l mm)))) - (make-polar 1 (* m phi)) - (- (sin theta)) - (assoc-legendre-deriv l mm (cos theta))))) - -(define (assoc-legendre-deriv l m x) - (cond ((= l m) (* (expt -1 (+ 1 m)) - (fac-2 (- (* 2 m) 1)) - m - (expt (- 1 (* x x)) (- (/ m 2) 1)) - x)) - ((= l (+ 1 m)) (* (+ 1 (* 2 m)) - (+ (assoc-legendre m m x) - (* x (assoc-legendre-deriv m m x))))) - (else (/ (- (* (- (* 2 l) 1) - (+ (assoc-legendre (- l 1) m x) - (* x (assoc-legendre-deriv (- l 1) m x)))) - (* (+ l m -1) (assoc-legendre-deriv (- l 2) m x))) - (- l m))))) - -;;; ================================================================ -;;; TREE CODE -;;; ================================================================ - -(define (build-tree height near-size) - (let* ((vertex1 (make-pt -10 -10 -10)) - (vertex2 (make-pt 10 10 10)) - (tree (make-tree '() vertex1 vertex2))) - (let loop ((level 0) (pt1 vertex1) (pt2 vertex2)) - (let* ((half-diagonal (pt-scalar* .5 (pt- pt2 pt1))) - (diag-length/2 (pt-x half-diagonal))) - (insert-node tree level pt1 pt2) - (if (< level height) - (let ((child-pt1s - (map (lambda (offset) - (pt+ pt1 (pt-scalar* diag-length/2 offset))) - (list (make-pt 0 0 0) - (make-pt 0 0 1) - (make-pt 0 1 0) - (make-pt 1 0 0) - (make-pt 0 1 1) - (make-pt 1 0 1) - (make-pt 1 1 0) - (make-pt 1 1 1))))) - (for-each (lambda (child-pt1) - (loop (+ 1 level) - child-pt1 - (pt+ child-pt1 half-diagonal))) - child-pt1s))))) - (calc-near-and-interaction tree near-size) - tree)) - -(define (insert-node tree level pt1 pt2) - (let* ((center (pt-average pt1 pt2)) - (new-node (make-node center pt1 pt2 '() '() '() '() '()))) - (letrec ((insert-internal (lambda (node depth) - (if (= level depth) - (set-node-children! node - (cons new-node - (node-children node))) - (insert-internal (find-child node center) - (+ 1 depth)))))) - (if (= level 0) - (set-tree-body! tree new-node) - (insert-internal (tree-body tree) 1))))) - -(define (find-child node pos) - (let loop ((children (node-children node))) - (let ((child (car children))) - (if (within-box? pos - (node-low-left-front-vertex child) - (node-up-right-back-vertex child)) - child - (loop (cdr children)))))) - -(define (insert-particle tree particle) - (let* ((pos (particle-position particle))) - (letrec ((insert-internal (lambda (node) - (if (leaf-node? node) - (set-node-particles! - node - (cons particle (node-particles node))) - (insert-internal (find-child node pos)))))) - (if (within-box? pos - (tree-low-left-front-vertex tree) - (tree-up-right-back-vertex tree)) - (insert-internal (tree-body tree)) - (error 'insert-particle "particle not within boundaries of tree" particle))))) - -;;; This function finds the near and -;;; interaction fields for every node in the tree. - -(define (calc-near-and-interaction tree near-size) - (set-node-near-field! (tree-body tree) (list (tree-body tree))) - (let loop ((node (tree-body tree)) (parent #f)) - (if parent - (let* ((center (node-center node)) - (dist (* near-size - (abs (- (pt-x center) - (pt-x (node-center parent))))))) - (for-each - (lambda (parent-near) - (let ((interactives (list '()))) - (for-each - (lambda (child) - (if (> (pt-r (pt- center (node-center child))) dist) - (set-car! interactives (cons child (car interactives))) - (set-node-near-field! - node - (cons child (node-near-field node))))) - (node-children parent-near)) - (set-node-interactive-field! - node - (append (car interactives) (node-interactive-field node))))) - (node-near-field parent)))) - (for-each (lambda (child) (loop child node)) (node-children node)))) - -;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -;; GO - -(define (initial-particle x y z m) - (make-particle (make-pt x y z) - (make-pt 0 0 0) - (make-pt 0 0 0) - 0 0 m)) - -(define (random-float bot top) - (+ (* (- top bot) - (/ (* (random 1000000) 1.0) 1000000.0)) - bot)) - -(define (random-particle) - (make-particle (make-pt (random-float -10.0 10.0) - (random-float -10.0 10.0) - (random-float -10.0 10.0)) - (make-pt 0 0 0) - (make-pt 0 0 0) - 0 0 1.0)) - -(define *particles* (list '())) - -(define (go depth precision n-particles) - (let ((tree (build-tree depth 27)) - (particles (let next ((i 0) (ps '())) - (if (<= i n-particles) - (next (+ i 1) (cons (random-particle) ps)) - ps)))) - (for-each (lambda (p) (insert-particle tree p)) particles) - (cartesian-algorithm tree) - (set-car! *particles* particles))) - -;;; virtual time for cartesian-algorithm step -;;; (go 1 3 10) 0.31 seconds -;;; (go 3 5 128) 1397.31 -;;; (go 3 5 256) 1625.29 -;;; (go 3 5 512) 2380.35 -;;; (go 2 5 128) 27.44 seconds - -(define (main . args) - (run-benchmark - "nbody" - nbody-iters - (lambda () #t) - (lambda (i j k) (go i j k)) - 2 5 128)) diff --git a/benchmarks/new/r6rs-benchmarks/todo-src/nucleic.scm b/benchmarks/new/r6rs-benchmarks/todo-src/nucleic.scm deleted file mode 100644 index b9a2188..0000000 --- a/benchmarks/new/r6rs-benchmarks/todo-src/nucleic.scm +++ /dev/null @@ -1,3478 +0,0 @@ -;;; NUCLEIC -- 3D structure determination of a nucleic acid. - -; Author: Marc Feeley (feeley@iro.umontreal.ca) -; -; Last modified: January 27, 1996 -; -; This program is a modified version of the program described in the paper: -; -; M. Feeley, M. Turcotte, G. Lapalme, "Using Multilisp for Solving -; Constraint Satisfaction Problems: an Application to Nucleic Acid 3D -; Structure Determination" published in the journal "Lisp and Symbolic -; Computation". -; -; The differences between this program and the original are described in -; the paper: -; -; "???" published in the "Journal of Functional Programming". - -; -- MATH UTILITIES ----------------------------------------------------------- - -(define constant-pi 3.14159265358979323846) -(define constant-minus-pi -3.14159265358979323846) -(define constant-pi/2 1.57079632679489661923) -(define constant-minus-pi/2 -1.57079632679489661923) - -(define (math-atan2 y x) - (cond ((FLOAT> x 0.0) - (FLOATatan (FLOAT/ y x))) - ((FLOAT< y 0.0) - (if (FLOAT= x 0.0) - constant-minus-pi/2 - (FLOAT+ (FLOATatan (FLOAT/ y x)) constant-minus-pi))) - (else - (if (FLOAT= x 0.0) - constant-pi/2 - (FLOAT+ (FLOATatan (FLOAT/ y x)) constant-pi))))) - -; -- POINTS ------------------------------------------------------------------- - -(define (make-pt x y z) - (FLOATvector x y z)) - -(define (pt-x pt) (FLOATvector-ref pt 0)) -(define (pt-x-set! pt val) (FLOATvector-set! pt 0 val)) -(define (pt-y pt) (FLOATvector-ref pt 1)) -(define (pt-y-set! pt val) (FLOATvector-set! pt 1 val)) -(define (pt-z pt) (FLOATvector-ref pt 2)) -(define (pt-z-set! pt val) (FLOATvector-set! pt 2 val)) - -(define (pt-sub p1 p2) - (make-pt (FLOAT- (pt-x p1) (pt-x p2)) - (FLOAT- (pt-y p1) (pt-y p2)) - (FLOAT- (pt-z p1) (pt-z p2)))) - -(define (pt-dist p1 p2) - (let ((dx (FLOAT- (pt-x p1) (pt-x p2))) - (dy (FLOAT- (pt-y p1) (pt-y p2))) - (dz (FLOAT- (pt-z p1) (pt-z p2)))) - (FLOATsqrt (FLOAT+ (FLOAT* dx dx) (FLOAT* dy dy) (FLOAT* dz dz))))) - -(define (pt-phi p) - (let* ((x (pt-x p)) - (y (pt-y p)) - (z (pt-z p)) - (b (math-atan2 x z))) - (math-atan2 (FLOAT+ (FLOAT* (FLOATcos b) z) (FLOAT* (FLOATsin b) x)) y))) - -(define (pt-theta p) - (math-atan2 (pt-x p) (pt-z p))) - -; -- COORDINATE TRANSFORMATIONS ----------------------------------------------- - -; The notation for the transformations follows "Paul, R.P. (1981) Robot -; Manipulators. MIT Press." with the exception that our transformation -; matrices don't have the perspective terms and are the transpose of -; Paul's one. See also "M\"antyl\"a, M. (1985) An Introduction to -; Solid Modeling, Computer Science Press" Appendix A. -; -; The components of a transformation matrix are named like this: -; -; a b c -; d e f -; g h i -; tx ty tz -; -; The components tx, ty, and tz are the translation vector. - -(define (make-tfo a b c d e f g h i tx ty tz) - (FLOATvector a b c d e f g h i tx ty tz)) - -(define (tfo-a tfo) (FLOATvector-ref tfo 0)) -(define (tfo-a-set! tfo val) (FLOATvector-set! tfo 0 val)) -(define (tfo-b tfo) (FLOATvector-ref tfo 1)) -(define (tfo-b-set! tfo val) (FLOATvector-set! tfo 1 val)) -(define (tfo-c tfo) (FLOATvector-ref tfo 2)) -(define (tfo-c-set! tfo val) (FLOATvector-set! tfo 2 val)) -(define (tfo-d tfo) (FLOATvector-ref tfo 3)) -(define (tfo-d-set! tfo val) (FLOATvector-set! tfo 3 val)) -(define (tfo-e tfo) (FLOATvector-ref tfo 4)) -(define (tfo-e-set! tfo val) (FLOATvector-set! tfo 4 val)) -(define (tfo-f tfo) (FLOATvector-ref tfo 5)) -(define (tfo-f-set! tfo val) (FLOATvector-set! tfo 5 val)) -(define (tfo-g tfo) (FLOATvector-ref tfo 6)) -(define (tfo-g-set! tfo val) (FLOATvector-set! tfo 6 val)) -(define (tfo-h tfo) (FLOATvector-ref tfo 7)) -(define (tfo-h-set! tfo val) (FLOATvector-set! tfo 7 val)) -(define (tfo-i tfo) (FLOATvector-ref tfo 8)) -(define (tfo-i-set! tfo val) (FLOATvector-set! tfo 8 val)) -(define (tfo-tx tfo) (FLOATvector-ref tfo 9)) -(define (tfo-tx-set! tfo val) (FLOATvector-set! tfo 9 val)) -(define (tfo-ty tfo) (FLOATvector-ref tfo 10)) -(define (tfo-ty-set! tfo val) (FLOATvector-set! tfo 10 val)) -(define (tfo-tz tfo) (FLOATvector-ref tfo 11)) -(define (tfo-tz-set! tfo val) (FLOATvector-set! tfo 11 val)) - -(define tfo-id ; the identity transformation matrix - (FLOATvector-const - 1.0 0.0 0.0 - 0.0 1.0 0.0 - 0.0 0.0 1.0 - 0.0 0.0 0.0)) - -; The function "tfo-apply" multiplies a transformation matrix, tfo, by a -; point vector, p. The result is a new point. - -(define (tfo-apply tfo p) - (let ((x (pt-x p)) - (y (pt-y p)) - (z (pt-z p))) - (make-pt - (FLOAT+ (FLOAT* x (tfo-a tfo)) - (FLOAT* y (tfo-d tfo)) - (FLOAT* z (tfo-g tfo)) - (tfo-tx tfo)) - (FLOAT+ (FLOAT* x (tfo-b tfo)) - (FLOAT* y (tfo-e tfo)) - (FLOAT* z (tfo-h tfo)) - (tfo-ty tfo)) - (FLOAT+ (FLOAT* x (tfo-c tfo)) - (FLOAT* y (tfo-f tfo)) - (FLOAT* z (tfo-i tfo)) - (tfo-tz tfo))))) - -; The function "tfo-combine" multiplies two transformation matrices A and B. -; The result is a new matrix which cumulates the transformations described -; by A and B. - -(define (tfo-combine A B) - (make-tfo - (FLOAT+ (FLOAT* (tfo-a A) (tfo-a B)) - (FLOAT* (tfo-b A) (tfo-d B)) - (FLOAT* (tfo-c A) (tfo-g B))) - (FLOAT+ (FLOAT* (tfo-a A) (tfo-b B)) - (FLOAT* (tfo-b A) (tfo-e B)) - (FLOAT* (tfo-c A) (tfo-h B))) - (FLOAT+ (FLOAT* (tfo-a A) (tfo-c B)) - (FLOAT* (tfo-b A) (tfo-f B)) - (FLOAT* (tfo-c A) (tfo-i B))) - (FLOAT+ (FLOAT* (tfo-d A) (tfo-a B)) - (FLOAT* (tfo-e A) (tfo-d B)) - (FLOAT* (tfo-f A) (tfo-g B))) - (FLOAT+ (FLOAT* (tfo-d A) (tfo-b B)) - (FLOAT* (tfo-e A) (tfo-e B)) - (FLOAT* (tfo-f A) (tfo-h B))) - (FLOAT+ (FLOAT* (tfo-d A) (tfo-c B)) - (FLOAT* (tfo-e A) (tfo-f B)) - (FLOAT* (tfo-f A) (tfo-i B))) - (FLOAT+ (FLOAT* (tfo-g A) (tfo-a B)) - (FLOAT* (tfo-h A) (tfo-d B)) - (FLOAT* (tfo-i A) (tfo-g B))) - (FLOAT+ (FLOAT* (tfo-g A) (tfo-b B)) - (FLOAT* (tfo-h A) (tfo-e B)) - (FLOAT* (tfo-i A) (tfo-h B))) - (FLOAT+ (FLOAT* (tfo-g A) (tfo-c B)) - (FLOAT* (tfo-h A) (tfo-f B)) - (FLOAT* (tfo-i A) (tfo-i B))) - (FLOAT+ (FLOAT* (tfo-tx A) (tfo-a B)) - (FLOAT* (tfo-ty A) (tfo-d B)) - (FLOAT* (tfo-tz A) (tfo-g B)) - (tfo-tx B)) - (FLOAT+ (FLOAT* (tfo-tx A) (tfo-b B)) - (FLOAT* (tfo-ty A) (tfo-e B)) - (FLOAT* (tfo-tz A) (tfo-h B)) - (tfo-ty B)) - (FLOAT+ (FLOAT* (tfo-tx A) (tfo-c B)) - (FLOAT* (tfo-ty A) (tfo-f B)) - (FLOAT* (tfo-tz A) (tfo-i B)) - (tfo-tz B)))) - -; The function "tfo-inv-ortho" computes the inverse of a homogeneous -; transformation matrix. - -(define (tfo-inv-ortho tfo) - (let* ((tx (tfo-tx tfo)) - (ty (tfo-ty tfo)) - (tz (tfo-tz tfo))) - (make-tfo - (tfo-a tfo) (tfo-d tfo) (tfo-g tfo) - (tfo-b tfo) (tfo-e tfo) (tfo-h tfo) - (tfo-c tfo) (tfo-f tfo) (tfo-i tfo) - (FLOAT- (FLOAT+ (FLOAT* (tfo-a tfo) tx) - (FLOAT* (tfo-b tfo) ty) - (FLOAT* (tfo-c tfo) tz))) - (FLOAT- (FLOAT+ (FLOAT* (tfo-d tfo) tx) - (FLOAT* (tfo-e tfo) ty) - (FLOAT* (tfo-f tfo) tz))) - (FLOAT- (FLOAT+ (FLOAT* (tfo-g tfo) tx) - (FLOAT* (tfo-h tfo) ty) - (FLOAT* (tfo-i tfo) tz)))))) - -; Given three points p1, p2, and p3, the function "tfo-align" computes -; a transformation matrix such that point p1 gets mapped to (0,0,0), p2 gets -; mapped to the Y axis and p3 gets mapped to the YZ plane. - -(define (tfo-align p1 p2 p3) - (let* ((x1 (pt-x p1)) (y1 (pt-y p1)) (z1 (pt-z p1)) - (x3 (pt-x p3)) (y3 (pt-y p3)) (z3 (pt-z p3)) - (x31 (FLOAT- x3 x1)) (y31 (FLOAT- y3 y1)) (z31 (FLOAT- z3 z1)) - (rotpY (pt-sub p2 p1)) - (Phi (pt-phi rotpY)) - (Theta (pt-theta rotpY)) - (sinP (FLOATsin Phi)) - (sinT (FLOATsin Theta)) - (cosP (FLOATcos Phi)) - (cosT (FLOATcos Theta)) - (sinPsinT (FLOAT* sinP sinT)) - (sinPcosT (FLOAT* sinP cosT)) - (cosPsinT (FLOAT* cosP sinT)) - (cosPcosT (FLOAT* cosP cosT)) - (rotpZ - (make-pt - (FLOAT- (FLOAT* cosT x31) - (FLOAT* sinT z31)) - (FLOAT+ (FLOAT* sinPsinT x31) - (FLOAT* cosP y31) - (FLOAT* sinPcosT z31)) - (FLOAT+ (FLOAT* cosPsinT x31) - (FLOAT- (FLOAT* sinP y31)) - (FLOAT* cosPcosT z31)))) - (Rho (pt-theta rotpZ)) - (cosR (FLOATcos Rho)) - (sinR (FLOATsin Rho)) - (x (FLOAT+ (FLOAT- (FLOAT* x1 cosT)) - (FLOAT* z1 sinT))) - (y (FLOAT- (FLOAT- (FLOAT- (FLOAT* x1 sinPsinT)) - (FLOAT* y1 cosP)) - (FLOAT* z1 sinPcosT))) - (z (FLOAT- (FLOAT+ (FLOAT- (FLOAT* x1 cosPsinT)) - (FLOAT* y1 sinP)) - (FLOAT* z1 cosPcosT)))) - (make-tfo - (FLOAT- (FLOAT* cosT cosR) (FLOAT* cosPsinT sinR)) - sinPsinT - (FLOAT+ (FLOAT* cosT sinR) (FLOAT* cosPsinT cosR)) - (FLOAT* sinP sinR) - cosP - (FLOAT- (FLOAT* sinP cosR)) - (FLOAT- (FLOAT- (FLOAT* sinT cosR)) (FLOAT* cosPcosT sinR)) - sinPcosT - (FLOAT+ (FLOAT- (FLOAT* sinT sinR)) (FLOAT* cosPcosT cosR)) - (FLOAT- (FLOAT* x cosR) (FLOAT* z sinR)) - y - (FLOAT+ (FLOAT* x sinR) (FLOAT* z cosR))))) - -; -- NUCLEIC ACID CONFORMATIONS DATA BASE ------------------------------------- - -; Numbering of atoms follows the paper: -; -; IUPAC-IUB Joint Commission on Biochemical Nomenclature (JCBN) -; (1983) Abbreviations and Symbols for the Description of -; Conformations of Polynucleotide Chains. Eur. J. Biochem 131, -; 9-15. -; -; In the atom names, we have used "*" instead of "'". - -; Define part common to all 4 nucleotide types. - -(define (nuc-dgf-base-tfo nuc) (vector-ref nuc 0)) -(define (nuc-dgf-base-tfo-set! nuc val) (vector-set! nuc 0 val)) -(define (nuc-P-O3*-275-tfo nuc) (vector-ref nuc 1)) -(define (nuc-P-O3*-275-tfo-set! nuc val) (vector-set! nuc 1 val)) -(define (nuc-P-O3*-180-tfo nuc) (vector-ref nuc 2)) -(define (nuc-P-O3*-180-tfo-set! nuc val) (vector-set! nuc 2 val)) -(define (nuc-P-O3*-60-tfo nuc) (vector-ref nuc 3)) -(define (nuc-P-O3*-60-tfo-set! nuc val) (vector-set! nuc 3 val)) -(define (nuc-P nuc) (vector-ref nuc 4)) -(define (nuc-P-set! nuc val) (vector-set! nuc 4 val)) -(define (nuc-O1P nuc) (vector-ref nuc 5)) -(define (nuc-O1P-set! nuc val) (vector-set! nuc 5 val)) -(define (nuc-O2P nuc) (vector-ref nuc 6)) -(define (nuc-O2P-set! nuc val) (vector-set! nuc 6 val)) -(define (nuc-O5* nuc) (vector-ref nuc 7)) -(define (nuc-O5*-set! nuc val) (vector-set! nuc 7 val)) -(define (nuc-C5* nuc) (vector-ref nuc 8)) -(define (nuc-C5*-set! nuc val) (vector-set! nuc 8 val)) -(define (nuc-H5* nuc) (vector-ref nuc 9)) -(define (nuc-H5*-set! nuc val) (vector-set! nuc 9 val)) -(define (nuc-H5** nuc) (vector-ref nuc 10)) -(define (nuc-H5**-set! nuc val) (vector-set! nuc 10 val)) -(define (nuc-C4* nuc) (vector-ref nuc 11)) -(define (nuc-C4*-set! nuc val) (vector-set! nuc 11 val)) -(define (nuc-H4* nuc) (vector-ref nuc 12)) -(define (nuc-H4*-set! nuc val) (vector-set! nuc 12 val)) -(define (nuc-O4* nuc) (vector-ref nuc 13)) -(define (nuc-O4*-set! nuc val) (vector-set! nuc 13 val)) -(define (nuc-C1* nuc) (vector-ref nuc 14)) -(define (nuc-C1*-set! nuc val) (vector-set! nuc 14 val)) -(define (nuc-H1* nuc) (vector-ref nuc 15)) -(define (nuc-H1*-set! nuc val) (vector-set! nuc 15 val)) -(define (nuc-C2* nuc) (vector-ref nuc 16)) -(define (nuc-C2*-set! nuc val) (vector-set! nuc 16 val)) -(define (nuc-H2** nuc) (vector-ref nuc 17)) -(define (nuc-H2**-set! nuc val) (vector-set! nuc 17 val)) -(define (nuc-O2* nuc) (vector-ref nuc 18)) -(define (nuc-O2*-set! nuc val) (vector-set! nuc 18 val)) -(define (nuc-H2* nuc) (vector-ref nuc 19)) -(define (nuc-H2*-set! nuc val) (vector-set! nuc 19 val)) -(define (nuc-C3* nuc) (vector-ref nuc 20)) -(define (nuc-C3*-set! nuc val) (vector-set! nuc 20 val)) -(define (nuc-H3* nuc) (vector-ref nuc 21)) -(define (nuc-H3*-set! nuc val) (vector-set! nuc 21 val)) -(define (nuc-O3* nuc) (vector-ref nuc 22)) -(define (nuc-O3*-set! nuc val) (vector-set! nuc 22 val)) -(define (nuc-N1 nuc) (vector-ref nuc 23)) -(define (nuc-N1-set! nuc val) (vector-set! nuc 23 val)) -(define (nuc-N3 nuc) (vector-ref nuc 24)) -(define (nuc-N3-set! nuc val) (vector-set! nuc 24 val)) -(define (nuc-C2 nuc) (vector-ref nuc 25)) -(define (nuc-C2-set! nuc val) (vector-set! nuc 25 val)) -(define (nuc-C4 nuc) (vector-ref nuc 26)) -(define (nuc-C4-set! nuc val) (vector-set! nuc 26 val)) -(define (nuc-C5 nuc) (vector-ref nuc 27)) -(define (nuc-C5-set! nuc val) (vector-set! nuc 27 val)) -(define (nuc-C6 nuc) (vector-ref nuc 28)) -(define (nuc-C6-set! nuc val) (vector-set! nuc 28 val)) - -; Define remaining atoms for each nucleotide type. - -(define (make-rA dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo - P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2* - H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6 - N6 N7 N9 C8 H2 H61 H62 H8) - (vector dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo - P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2* - H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6 - 'rA N6 N7 N9 C8 H2 H61 H62 H8)) - -(define (rA? nuc) (eq? (vector-ref nuc 29) 'rA)) - -(define (rA-N6 nuc) (vector-ref nuc 30)) -(define (rA-N6-set! nuc val) (vector-set! nuc 30 val)) -(define (rA-N7 nuc) (vector-ref nuc 31)) -(define (rA-N7-set! nuc val) (vector-set! nuc 31 val)) -(define (rA-N9 nuc) (vector-ref nuc 32)) -(define (rA-N9-set! nuc val) (vector-set! nuc 32 val)) -(define (rA-C8 nuc) (vector-ref nuc 33)) -(define (rA-C8-set! nuc val) (vector-set! nuc 33 val)) -(define (rA-H2 nuc) (vector-ref nuc 34)) -(define (rA-H2-set! nuc val) (vector-set! nuc 34 val)) -(define (rA-H61 nuc) (vector-ref nuc 35)) -(define (rA-H61-set! nuc val) (vector-set! nuc 35 val)) -(define (rA-H62 nuc) (vector-ref nuc 36)) -(define (rA-H62-set! nuc val) (vector-set! nuc 36 val)) -(define (rA-H8 nuc) (vector-ref nuc 37)) -(define (rA-H8-set! nuc val) (vector-set! nuc 37 val)) - -(define (make-rC dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo - P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2* - H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6 - N4 O2 H41 H42 H5 H6) - (vector dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo - P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2* - H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6 - 'rC N4 O2 H41 H42 H5 H6)) - -(define (rC? nuc) (eq? (vector-ref nuc 29) 'rC)) - -(define (rC-N4 nuc) (vector-ref nuc 30)) -(define (rC-N4-set! nuc val) (vector-set! nuc 30 val)) -(define (rC-O2 nuc) (vector-ref nuc 31)) -(define (rC-O2-set! nuc val) (vector-set! nuc 31 val)) -(define (rC-H41 nuc) (vector-ref nuc 32)) -(define (rC-H41-set! nuc val) (vector-set! nuc 32 val)) -(define (rC-H42 nuc) (vector-ref nuc 33)) -(define (rC-H42-set! nuc val) (vector-set! nuc 33 val)) -(define (rC-H5 nuc) (vector-ref nuc 34)) -(define (rC-H5-set! nuc val) (vector-set! nuc 34 val)) -(define (rC-H6 nuc) (vector-ref nuc 35)) -(define (rC-H6-set! nuc val) (vector-set! nuc 35 val)) - -(define (make-rG dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo - P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2* - H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6 - N2 N7 N9 C8 O6 H1 H21 H22 H8) - (vector dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo - P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2* - H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6 - 'rG N2 N7 N9 C8 O6 H1 H21 H22 H8)) - -(define (rG? nuc) (eq? (vector-ref nuc 29) 'rG)) - -(define (rG-N2 nuc) (vector-ref nuc 30)) -(define (rG-N2-set! nuc val) (vector-set! nuc 30 val)) -(define (rG-N7 nuc) (vector-ref nuc 31)) -(define (rG-N7-set! nuc val) (vector-set! nuc 31 val)) -(define (rG-N9 nuc) (vector-ref nuc 32)) -(define (rG-N9-set! nuc val) (vector-set! nuc 32 val)) -(define (rG-C8 nuc) (vector-ref nuc 33)) -(define (rG-C8-set! nuc val) (vector-set! nuc 33 val)) -(define (rG-O6 nuc) (vector-ref nuc 34)) -(define (rG-O6-set! nuc val) (vector-set! nuc 34 val)) -(define (rG-H1 nuc) (vector-ref nuc 35)) -(define (rG-H1-set! nuc val) (vector-set! nuc 35 val)) -(define (rG-H21 nuc) (vector-ref nuc 36)) -(define (rG-H21-set! nuc val) (vector-set! nuc 36 val)) -(define (rG-H22 nuc) (vector-ref nuc 37)) -(define (rG-H22-set! nuc val) (vector-set! nuc 37 val)) -(define (rG-H8 nuc) (vector-ref nuc 38)) -(define (rG-H8-set! nuc val) (vector-set! nuc 38 val)) - -(define (make-rU dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo - P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2* - H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6 - O2 O4 H3 H5 H6) - (vector dgf-base-tfo P-O3*-275-tfo P-O3*-180-tfo P-O3*-60-tfo - P O1P O2P O5* C5* H5* H5** C4* H4* O4* C1* H1* C2* - H2** O2* H2* C3* H3* O3* N1 N3 C2 C4 C5 C6 - 'rU O2 O4 H3 H5 H6)) - -(define (rU? nuc) (eq? (vector-ref nuc 29) 'rU)) - -(define (rU-O2 nuc) (vector-ref nuc 30)) -(define (rU-O2-set! nuc val) (vector-set! nuc 30 val)) -(define (rU-O4 nuc) (vector-ref nuc 31)) -(define (rU-O4-set! nuc val) (vector-set! nuc 31 val)) -(define (rU-H3 nuc) (vector-ref nuc 32)) -(define (rU-H3-set! nuc val) (vector-set! nuc 32 val)) -(define (rU-H5 nuc) (vector-ref nuc 33)) -(define (rU-H5-set! nuc val) (vector-set! nuc 33 val)) -(define (rU-H6 nuc) (vector-ref nuc 34)) -(define (rU-H6-set! nuc val) (vector-set! nuc 34 val)) - -; Database of nucleotide conformations: - -(define rA - (nuc-const - #( -0.0018 -0.8207 0.5714 ; dgf-base-tfo - 0.2679 -0.5509 -0.7904 - 0.9634 0.1517 0.2209 - 0.0073 8.4030 0.6232) - #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo - -0.0433 -0.4257 0.9038 - -0.5788 0.7480 0.3246 - 1.5227 6.9114 -7.0765) - #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo - 0.4552 0.6637 0.5935 - -0.8042 0.0203 0.5941 - -6.9472 -4.1186 -5.9108) - #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo - -0.8247 0.5587 -0.0878 - 0.0426 0.2162 0.9754 - 6.2694 -7.0540 3.3316) - #( 2.8930 8.5380 -3.3280) ; P - #( 1.6980 7.6960 -3.5570) ; O1P - #( 3.2260 9.5010 -4.4020) ; O2P - #( 4.1590 7.6040 -3.0340) ; O5* - #( 5.4550 8.2120 -2.8810) ; C5* - #( 5.4546 8.8508 -1.9978) ; H5* - #( 5.7588 8.6625 -3.8259) ; H5** - #( 6.4970 7.1480 -2.5980) ; C4* - #( 7.4896 7.5919 -2.5214) ; H4* - #( 6.1630 6.4860 -1.3440) ; O4* - #( 6.5400 5.1200 -1.4190) ; C1* - #( 7.2763 4.9681 -0.6297) ; H1* - #( 7.1940 4.8830 -2.7770) ; C2* - #( 6.8667 3.9183 -3.1647) ; H2** - #( 8.5860 5.0910 -2.6140) ; O2* - #( 8.9510 4.7626 -1.7890) ; H2* - #( 6.5720 6.0040 -3.6090) ; C3* - #( 5.5636 5.7066 -3.8966) ; H3* - #( 7.3801 6.3562 -4.7350) ; O3* - #( 4.7150 0.4910 -0.1360) ; N1 - #( 6.3490 2.1730 -0.6020) ; N3 - #( 5.9530 0.9650 -0.2670) ; C2 - #( 5.2900 2.9790 -0.8260) ; C4 - #( 3.9720 2.6390 -0.7330) ; C5 - #( 3.6770 1.3160 -0.3660) ; C6 - rA - #( 2.4280 0.8450 -0.2360) ; N6 - #( 3.1660 3.7290 -1.0360) ; N7 - #( 5.3170 4.2990 -1.1930) ; N9 - #( 4.0100 4.6780 -1.2990) ; C8 - #( 6.6890 0.1903 -0.0518) ; H2 - #( 1.6470 1.4460 -0.4040) ; H61 - #( 2.2780 -0.1080 -0.0280) ; H62 - #( 3.4421 5.5744 -1.5482) ; H8 - )) - -(define rA01 - (nuc-const - #( -0.0043 -0.8175 0.5759 ; dgf-base-tfo - 0.2617 -0.5567 -0.7884 - 0.9651 0.1473 0.2164 - 0.0359 8.3929 0.5532) - #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo - -0.0433 -0.4257 0.9038 - -0.5788 0.7480 0.3246 - 1.5227 6.9114 -7.0765) - #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo - 0.4552 0.6637 0.5935 - -0.8042 0.0203 0.5941 - -6.9472 -4.1186 -5.9108) - #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo - -0.8247 0.5587 -0.0878 - 0.0426 0.2162 0.9754 - 6.2694 -7.0540 3.3316) - #( 2.8930 8.5380 -3.3280) ; P - #( 1.6980 7.6960 -3.5570) ; O1P - #( 3.2260 9.5010 -4.4020) ; O2P - #( 4.1590 7.6040 -3.0340) ; O5* - #( 5.4352 8.2183 -2.7757) ; C5* - #( 5.3830 8.7883 -1.8481) ; H5* - #( 5.7729 8.7436 -3.6691) ; H5** - #( 6.4830 7.1518 -2.5252) ; C4* - #( 7.4749 7.5972 -2.4482) ; H4* - #( 6.1626 6.4620 -1.2827) ; O4* - #( 6.5431 5.0992 -1.3905) ; C1* - #( 7.2871 4.9328 -0.6114) ; H1* - #( 7.1852 4.8935 -2.7592) ; C2* - #( 6.8573 3.9363 -3.1645) ; H2** - #( 8.5780 5.1025 -2.6046) ; O2* - #( 8.9516 4.7577 -1.7902) ; H2* - #( 6.5522 6.0300 -3.5612) ; C3* - #( 5.5420 5.7356 -3.8459) ; H3* - #( 7.3487 6.4089 -4.6867) ; O3* - #( 4.7442 0.4514 -0.1390) ; N1 - #( 6.3687 2.1459 -0.5926) ; N3 - #( 5.9795 0.9335 -0.2657) ; C2 - #( 5.3052 2.9471 -0.8125) ; C4 - #( 3.9891 2.5987 -0.7230) ; C5 - #( 3.7016 1.2717 -0.3647) ; C6 - rA - #( 2.4553 0.7925 -0.2390) ; N6 - #( 3.1770 3.6859 -1.0198) ; N7 - #( 5.3247 4.2695 -1.1710) ; N9 - #( 4.0156 4.6415 -1.2759) ; C8 - #( 6.7198 0.1618 -0.0547) ; H2 - #( 1.6709 1.3900 -0.4039) ; H61 - #( 2.3107 -0.1627 -0.0373) ; H62 - #( 3.4426 5.5361 -1.5199) ; H8 - )) - -(define rA02 - (nuc-const - #( 0.5566 0.0449 0.8296 ; dgf-base-tfo - 0.5125 0.7673 -0.3854 - -0.6538 0.6397 0.4041 - -9.1161 -3.7679 -2.9968) - #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo - -0.0433 -0.4257 0.9038 - -0.5788 0.7480 0.3246 - 1.5227 6.9114 -7.0765) - #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo - 0.4552 0.6637 0.5935 - -0.8042 0.0203 0.5941 - -6.9472 -4.1186 -5.9108) - #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo - -0.8247 0.5587 -0.0878 - 0.0426 0.2162 0.9754 - 6.2694 -7.0540 3.3316) - #( 2.8930 8.5380 -3.3280) ; P - #( 1.6980 7.6960 -3.5570) ; O1P - #( 3.2260 9.5010 -4.4020) ; O2P - #( 4.1590 7.6040 -3.0340) ; O5* - #( 4.5778 6.6594 -4.0364) ; C5* - #( 4.9220 7.1963 -4.9204) ; H5* - #( 3.7996 5.9091 -4.1764) ; H5** - #( 5.7873 5.8869 -3.5482) ; C4* - #( 6.0405 5.0875 -4.2446) ; H4* - #( 6.9135 6.8036 -3.4310) ; O4* - #( 7.7293 6.4084 -2.3392) ; C1* - #( 8.7078 6.1815 -2.7624) ; H1* - #( 7.1305 5.1418 -1.7347) ; C2* - #( 7.2040 5.1982 -0.6486) ; H2** - #( 7.7417 4.0392 -2.3813) ; O2* - #( 8.6785 4.1443 -2.5630) ; H2* - #( 5.6666 5.2728 -2.1536) ; C3* - #( 5.1747 5.9805 -1.4863) ; H3* - #( 4.9997 4.0086 -2.1973) ; O3* - #( 10.3245 8.5459 1.5467) ; N1 - #( 9.8051 6.9432 -0.1497) ; N3 - #( 10.5175 7.4328 0.8408) ; C2 - #( 8.7523 7.7422 -0.4228) ; C4 - #( 8.4257 8.9060 0.2099) ; C5 - #( 9.2665 9.3242 1.2540) ; C6 - rA - #( 9.0664 10.4462 1.9610) ; N6 - #( 7.2750 9.4537 -0.3428) ; N7 - #( 7.7962 7.5519 -1.3859) ; N9 - #( 6.9479 8.6157 -1.2771) ; C8 - #( 11.4063 6.9047 1.1859) ; H2 - #( 8.2845 11.0341 1.7552) ; H61 - #( 9.6584 10.6647 2.7198) ; H62 - #( 6.0430 8.9853 -1.7594) ; H8 - )) - -(define rA03 - (nuc-const - #( -0.5021 0.0731 0.8617 ; dgf-base-tfo - -0.8112 0.3054 -0.4986 - -0.2996 -0.9494 -0.0940 - 6.4273 -5.1944 -3.7807) - #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo - -0.0433 -0.4257 0.9038 - -0.5788 0.7480 0.3246 - 1.5227 6.9114 -7.0765) - #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo - 0.4552 0.6637 0.5935 - -0.8042 0.0203 0.5941 - -6.9472 -4.1186 -5.9108) - #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo - -0.8247 0.5587 -0.0878 - 0.0426 0.2162 0.9754 - 6.2694 -7.0540 3.3316) - #( 2.8930 8.5380 -3.3280) ; P - #( 1.6980 7.6960 -3.5570) ; O1P - #( 3.2260 9.5010 -4.4020) ; O2P - #( 4.1590 7.6040 -3.0340) ; O5* - #( 4.1214 6.7116 -1.9049) ; C5* - #( 3.3465 5.9610 -2.0607) ; H5* - #( 4.0789 7.2928 -0.9837) ; H5** - #( 5.4170 5.9293 -1.8186) ; C4* - #( 5.4506 5.3400 -0.9023) ; H4* - #( 5.5067 5.0417 -2.9703) ; O4* - #( 6.8650 4.9152 -3.3612) ; C1* - #( 7.1090 3.8577 -3.2603) ; H1* - #( 7.7152 5.7282 -2.3894) ; C2* - #( 8.5029 6.2356 -2.9463) ; H2** - #( 8.1036 4.8568 -1.3419) ; O2* - #( 8.3270 3.9651 -1.6184) ; H2* - #( 6.7003 6.7565 -1.8911) ; C3* - #( 6.5898 7.5329 -2.6482) ; H3* - #( 7.0505 7.2878 -0.6105) ; O3* - #( 9.6740 4.7656 -7.6614) ; N1 - #( 9.0739 4.3013 -5.3941) ; N3 - #( 9.8416 4.2192 -6.4581) ; C2 - #( 7.9885 5.0632 -5.6446) ; C4 - #( 7.6822 5.6856 -6.8194) ; C5 - #( 8.5831 5.5215 -7.8840) ; C6 - rA - #( 8.4084 6.0747 -9.0933) ; N6 - #( 6.4857 6.3816 -6.7035) ; N7 - #( 6.9740 5.3703 -4.7760) ; N9 - #( 6.1133 6.1613 -5.4808) ; C8 - #( 10.7627 3.6375 -6.4220) ; H2 - #( 7.6031 6.6390 -9.2733) ; H61 - #( 9.1004 5.9708 -9.7893) ; H62 - #( 5.1705 6.6830 -5.3167) ; H8 - )) - -(define rA04 - (nuc-const - #( -0.5426 -0.8175 0.1929 ; dgf-base-tfo - 0.8304 -0.5567 -0.0237 - 0.1267 0.1473 0.9809 - -0.5075 8.3929 0.2229) - #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo - -0.0433 -0.4257 0.9038 - -0.5788 0.7480 0.3246 - 1.5227 6.9114 -7.0765) - #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo - 0.4552 0.6637 0.5935 - -0.8042 0.0203 0.5941 - -6.9472 -4.1186 -5.9108) - #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo - -0.8247 0.5587 -0.0878 - 0.0426 0.2162 0.9754 - 6.2694 -7.0540 3.3316) - #( 2.8930 8.5380 -3.3280) ; P - #( 1.6980 7.6960 -3.5570) ; O1P - #( 3.2260 9.5010 -4.4020) ; O2P - #( 4.1590 7.6040 -3.0340) ; O5* - #( 5.4352 8.2183 -2.7757) ; C5* - #( 5.3830 8.7883 -1.8481) ; H5* - #( 5.7729 8.7436 -3.6691) ; H5** - #( 6.4830 7.1518 -2.5252) ; C4* - #( 7.4749 7.5972 -2.4482) ; H4* - #( 6.1626 6.4620 -1.2827) ; O4* - #( 6.5431 5.0992 -1.3905) ; C1* - #( 7.2871 4.9328 -0.6114) ; H1* - #( 7.1852 4.8935 -2.7592) ; C2* - #( 6.8573 3.9363 -3.1645) ; H2** - #( 8.5780 5.1025 -2.6046) ; O2* - #( 8.9516 4.7577 -1.7902) ; H2* - #( 6.5522 6.0300 -3.5612) ; C3* - #( 5.5420 5.7356 -3.8459) ; H3* - #( 7.3487 6.4089 -4.6867) ; O3* - #( 3.6343 2.6680 2.0783) ; N1 - #( 5.4505 3.9805 1.2446) ; N3 - #( 4.7540 3.3816 2.1851) ; C2 - #( 4.8805 3.7951 0.0354) ; C4 - #( 3.7416 3.0925 -0.2305) ; C5 - #( 3.0873 2.4980 0.8606) ; C6 - rA - #( 1.9600 1.7805 0.7462) ; N6 - #( 3.4605 3.1184 -1.5906) ; N7 - #( 5.3247 4.2695 -1.1710) ; N9 - #( 4.4244 3.8244 -2.0953) ; C8 - #( 5.0814 3.4352 3.2234) ; H2 - #( 1.5423 1.6454 -0.1520) ; H61 - #( 1.5716 1.3398 1.5392) ; H62 - #( 4.2675 3.8876 -3.1721) ; H8 - )) - -(define rA05 - (nuc-const - #( -0.5891 0.0449 0.8068 ; dgf-base-tfo - 0.5375 0.7673 0.3498 - -0.6034 0.6397 -0.4762 - -0.3019 -3.7679 -9.5913) - #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo - -0.0433 -0.4257 0.9038 - -0.5788 0.7480 0.3246 - 1.5227 6.9114 -7.0765) - #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo - 0.4552 0.6637 0.5935 - -0.8042 0.0203 0.5941 - -6.9472 -4.1186 -5.9108) - #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo - -0.8247 0.5587 -0.0878 - 0.0426 0.2162 0.9754 - 6.2694 -7.0540 3.3316) - #( 2.8930 8.5380 -3.3280) ; P - #( 1.6980 7.6960 -3.5570) ; O1P - #( 3.2260 9.5010 -4.4020) ; O2P - #( 4.1590 7.6040 -3.0340) ; O5* - #( 4.5778 6.6594 -4.0364) ; C5* - #( 4.9220 7.1963 -4.9204) ; H5* - #( 3.7996 5.9091 -4.1764) ; H5** - #( 5.7873 5.8869 -3.5482) ; C4* - #( 6.0405 5.0875 -4.2446) ; H4* - #( 6.9135 6.8036 -3.4310) ; O4* - #( 7.7293 6.4084 -2.3392) ; C1* - #( 8.7078 6.1815 -2.7624) ; H1* - #( 7.1305 5.1418 -1.7347) ; C2* - #( 7.2040 5.1982 -0.6486) ; H2** - #( 7.7417 4.0392 -2.3813) ; O2* - #( 8.6785 4.1443 -2.5630) ; H2* - #( 5.6666 5.2728 -2.1536) ; C3* - #( 5.1747 5.9805 -1.4863) ; H3* - #( 4.9997 4.0086 -2.1973) ; O3* - #( 10.2594 10.6774 -1.0056) ; N1 - #( 9.7528 8.7080 -2.2631) ; N3 - #( 10.4471 9.7876 -1.9791) ; C2 - #( 8.7271 8.5575 -1.3991) ; C4 - #( 8.4100 9.3803 -0.3580) ; C5 - #( 9.2294 10.5030 -0.1574) ; C6 - rA - #( 9.0349 11.3951 0.8250) ; N6 - #( 7.2891 8.9068 0.3121) ; N7 - #( 7.7962 7.5519 -1.3859) ; N9 - #( 6.9702 7.8292 -0.3353) ; C8 - #( 11.3132 10.0537 -2.5851) ; H2 - #( 8.2741 11.2784 1.4629) ; H61 - #( 9.6733 12.1368 0.9529) ; H62 - #( 6.0888 7.3990 0.1403) ; H8 - )) - -(define rA06 - (nuc-const - #( -0.9815 0.0731 -0.1772 ; dgf-base-tfo - 0.1912 0.3054 -0.9328 - -0.0141 -0.9494 -0.3137 - 5.7506 -5.1944 4.7470) - #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo - -0.0433 -0.4257 0.9038 - -0.5788 0.7480 0.3246 - 1.5227 6.9114 -7.0765) - #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo - 0.4552 0.6637 0.5935 - -0.8042 0.0203 0.5941 - -6.9472 -4.1186 -5.9108) - #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo - -0.8247 0.5587 -0.0878 - 0.0426 0.2162 0.9754 - 6.2694 -7.0540 3.3316) - #( 2.8930 8.5380 -3.3280) ; P - #( 1.6980 7.6960 -3.5570) ; O1P - #( 3.2260 9.5010 -4.4020) ; O2P - #( 4.1590 7.6040 -3.0340) ; O5* - #( 4.1214 6.7116 -1.9049) ; C5* - #( 3.3465 5.9610 -2.0607) ; H5* - #( 4.0789 7.2928 -0.9837) ; H5** - #( 5.4170 5.9293 -1.8186) ; C4* - #( 5.4506 5.3400 -0.9023) ; H4* - #( 5.5067 5.0417 -2.9703) ; O4* - #( 6.8650 4.9152 -3.3612) ; C1* - #( 7.1090 3.8577 -3.2603) ; H1* - #( 7.7152 5.7282 -2.3894) ; C2* - #( 8.5029 6.2356 -2.9463) ; H2** - #( 8.1036 4.8568 -1.3419) ; O2* - #( 8.3270 3.9651 -1.6184) ; H2* - #( 6.7003 6.7565 -1.8911) ; C3* - #( 6.5898 7.5329 -2.6482) ; H3* - #( 7.0505 7.2878 -0.6105) ; O3* - #( 6.6624 3.5061 -8.2986) ; N1 - #( 6.5810 3.2570 -5.9221) ; N3 - #( 6.5151 2.8263 -7.1625) ; C2 - #( 6.8364 4.5817 -5.8882) ; C4 - #( 7.0116 5.4064 -6.9609) ; C5 - #( 6.9173 4.8260 -8.2361) ; C6 - rA - #( 7.0668 5.5163 -9.3763) ; N6 - #( 7.2573 6.7070 -6.5394) ; N7 - #( 6.9740 5.3703 -4.7760) ; N9 - #( 7.2238 6.6275 -5.2453) ; C8 - #( 6.3146 1.7741 -7.3641) ; H2 - #( 7.2568 6.4972 -9.3456) ; H61 - #( 7.0437 5.0478 -10.2446) ; H62 - #( 7.4108 7.6227 -4.8418) ; H8 - )) - -(define rA07 - (nuc-const - #( 0.2379 0.1310 -0.9624 ; dgf-base-tfo - -0.5876 -0.7696 -0.2499 - -0.7734 0.6249 -0.1061 - 30.9870 -26.9344 42.6416) - #( 0.7529 0.1548 0.6397 ; P-O3*-275-tfo - 0.2952 -0.9481 -0.1180 - 0.5882 0.2777 -0.7595 - -58.8919 -11.3095 6.0866) - #( -0.0239 0.9667 -0.2546 ; P-O3*-180-tfo - 0.9731 -0.0359 -0.2275 - -0.2290 -0.2532 -0.9399 - 3.5401 -29.7913 52.2796) - #( -0.8912 -0.4531 0.0242 ; P-O3*-60-tfo - -0.1183 0.1805 -0.9764 - 0.4380 -0.8730 -0.2145 - 19.9023 54.8054 15.2799) - #( 41.8210 8.3880 43.5890) ; P - #( 42.5400 8.0450 44.8330) ; O1P - #( 42.2470 9.6920 42.9910) ; O2P - #( 40.2550 8.2030 43.7340) ; O5* - #( 39.3505 8.4697 42.6565) ; C5* - #( 39.1377 7.5433 42.1230) ; H5* - #( 39.7203 9.3119 42.0717) ; H5** - #( 38.0405 8.9195 43.2869) ; C4* - #( 37.3687 9.3036 42.5193) ; H4* - #( 37.4319 7.8146 43.9387) ; O4* - #( 37.1959 8.1354 45.3237) ; C1* - #( 36.1788 8.5202 45.3970) ; H1* - #( 38.1721 9.2328 45.6504) ; C2* - #( 39.1555 8.7939 45.8188) ; H2** - #( 37.7862 10.0617 46.7013) ; O2* - #( 37.3087 9.6229 47.4092) ; H2* - #( 38.1844 10.0268 44.3367) ; C3* - #( 39.1578 10.5054 44.2289) ; H3* - #( 37.0547 10.9127 44.3441) ; O3* - #( 34.8811 4.2072 47.5784) ; N1 - #( 35.1084 6.1336 46.1818) ; N3 - #( 34.4108 5.1360 46.7207) ; C2 - #( 36.3908 6.1224 46.6053) ; C4 - #( 36.9819 5.2334 47.4697) ; C5 - #( 36.1786 4.1985 48.0035) ; C6 - rA - #( 36.6103 3.2749 48.8452) ; N6 - #( 38.3236 5.5522 47.6595) ; N7 - #( 37.3887 7.0024 46.2437) ; N9 - #( 38.5055 6.6096 46.9057) ; C8 - #( 33.3553 5.0152 46.4771) ; H2 - #( 37.5730 3.2804 49.1507) ; H61 - #( 35.9775 2.5638 49.1828) ; H62 - #( 39.5461 6.9184 47.0041) ; H8 - )) - -(define rA08 - (nuc-const - #( 0.1084 -0.0895 -0.9901 ; dgf-base-tfo - 0.9789 -0.1638 0.1220 - -0.1731 -0.9824 0.0698 - -2.9039 47.2655 33.0094) - #( 0.7529 0.1548 0.6397 ; P-O3*-275-tfo - 0.2952 -0.9481 -0.1180 - 0.5882 0.2777 -0.7595 - -58.8919 -11.3095 6.0866) - #( -0.0239 0.9667 -0.2546 ; P-O3*-180-tfo - 0.9731 -0.0359 -0.2275 - -0.2290 -0.2532 -0.9399 - 3.5401 -29.7913 52.2796) - #( -0.8912 -0.4531 0.0242 ; P-O3*-60-tfo - -0.1183 0.1805 -0.9764 - 0.4380 -0.8730 -0.2145 - 19.9023 54.8054 15.2799) - #( 41.8210 8.3880 43.5890) ; P - #( 42.5400 8.0450 44.8330) ; O1P - #( 42.2470 9.6920 42.9910) ; O2P - #( 40.2550 8.2030 43.7340) ; O5* - #( 39.4850 8.9301 44.6977) ; C5* - #( 39.0638 9.8199 44.2296) ; H5* - #( 40.0757 9.0713 45.6029) ; H5** - #( 38.3102 8.0414 45.0789) ; C4* - #( 37.7842 8.4637 45.9351) ; H4* - #( 37.4200 7.9453 43.9769) ; O4* - #( 37.2249 6.5609 43.6273) ; C1* - #( 36.3360 6.2168 44.1561) ; H1* - #( 38.4347 5.8414 44.1590) ; C2* - #( 39.2688 5.9974 43.4749) ; H2** - #( 38.2344 4.4907 44.4348) ; O2* - #( 37.6374 4.0386 43.8341) ; H2* - #( 38.6926 6.6079 45.4637) ; C3* - #( 39.7585 6.5640 45.6877) ; H3* - #( 37.8238 6.0705 46.4723) ; O3* - #( 33.9162 6.2598 39.7758) ; N1 - #( 34.6709 6.5759 42.0215) ; N3 - #( 33.7257 6.5186 41.0858) ; C2 - #( 35.8935 6.3324 41.5018) ; C4 - #( 36.2105 6.0601 40.1932) ; C5 - #( 35.1538 6.0151 39.2537) ; C6 - rA - #( 35.3088 5.7642 37.9649) ; N6 - #( 37.5818 5.8677 40.0507) ; N7 - #( 37.0932 6.3197 42.1810) ; N9 - #( 38.0509 6.0354 41.2635) ; C8 - #( 32.6830 6.6898 41.3532) ; H2 - #( 36.2305 5.5855 37.5925) ; H61 - #( 34.5056 5.7512 37.3528) ; H62 - #( 39.1318 5.8993 41.2285) ; H8 - )) - -(define rA09 - (nuc-const - #( 0.8467 0.4166 -0.3311 ; dgf-base-tfo - -0.3962 0.9089 0.1303 - 0.3552 0.0209 0.9346 - -42.7319 -26.6223 -29.8163) - #( 0.7529 0.1548 0.6397 ; P-O3*-275-tfo - 0.2952 -0.9481 -0.1180 - 0.5882 0.2777 -0.7595 - -58.8919 -11.3095 6.0866) - #( -0.0239 0.9667 -0.2546 ; P-O3*-180-tfo - 0.9731 -0.0359 -0.2275 - -0.2290 -0.2532 -0.9399 - 3.5401 -29.7913 52.2796) - #( -0.8912 -0.4531 0.0242 ; P-O3*-60-tfo - -0.1183 0.1805 -0.9764 - 0.4380 -0.8730 -0.2145 - 19.9023 54.8054 15.2799) - #( 41.8210 8.3880 43.5890) ; P - #( 42.5400 8.0450 44.8330) ; O1P - #( 42.2470 9.6920 42.9910) ; O2P - #( 40.2550 8.2030 43.7340) ; O5* - #( 39.3505 8.4697 42.6565) ; C5* - #( 39.1377 7.5433 42.1230) ; H5* - #( 39.7203 9.3119 42.0717) ; H5** - #( 38.0405 8.9195 43.2869) ; C4* - #( 37.6479 8.1347 43.9335) ; H4* - #( 38.2691 10.0933 44.0524) ; O4* - #( 37.3999 11.1488 43.5973) ; C1* - #( 36.5061 11.1221 44.2206) ; H1* - #( 37.0364 10.7838 42.1836) ; C2* - #( 37.8636 11.0489 41.5252) ; H2** - #( 35.8275 11.3133 41.7379) ; O2* - #( 35.6214 12.1896 42.0714) ; H2* - #( 36.9316 9.2556 42.2837) ; C3* - #( 37.1778 8.8260 41.3127) ; H3* - #( 35.6285 8.9334 42.7926) ; O3* - #( 38.1482 15.2833 46.4641) ; N1 - #( 37.3641 13.0968 45.9007) ; N3 - #( 37.5032 14.1288 46.7300) ; C2 - #( 37.9570 13.3377 44.7113) ; C4 - #( 38.6397 14.4660 44.3267) ; C5 - #( 38.7473 15.5229 45.2609) ; C6 - rA - #( 39.3720 16.6649 45.0297) ; N6 - #( 39.1079 14.3351 43.0223) ; N7 - #( 38.0132 12.4868 43.6280) ; N9 - #( 38.7058 13.1402 42.6620) ; C8 - #( 37.0731 14.0857 47.7306) ; H2 - #( 39.8113 16.8281 44.1350) ; H61 - #( 39.4100 17.3741 45.7478) ; H62 - #( 39.0412 12.9660 41.6397) ; H8 - )) - -(define rA10 - (nuc-const - #( 0.7063 0.6317 -0.3196 ; dgf-base-tfo - -0.0403 -0.4149 -0.9090 - -0.7068 0.6549 -0.2676 - 6.4402 -52.1496 30.8246) - #( 0.7529 0.1548 0.6397 ; P-O3*-275-tfo - 0.2952 -0.9481 -0.1180 - 0.5882 0.2777 -0.7595 - -58.8919 -11.3095 6.0866) - #( -0.0239 0.9667 -0.2546 ; P-O3*-180-tfo - 0.9731 -0.0359 -0.2275 - -0.2290 -0.2532 -0.9399 - 3.5401 -29.7913 52.2796) - #( -0.8912 -0.4531 0.0242 ; P-O3*-60-tfo - -0.1183 0.1805 -0.9764 - 0.4380 -0.8730 -0.2145 - 19.9023 54.8054 15.2799) - #( 41.8210 8.3880 43.5890) ; P - #( 42.5400 8.0450 44.8330) ; O1P - #( 42.2470 9.6920 42.9910) ; O2P - #( 40.2550 8.2030 43.7340) ; O5* - #( 39.4850 8.9301 44.6977) ; C5* - #( 39.0638 9.8199 44.2296) ; H5* - #( 40.0757 9.0713 45.6029) ; H5** - #( 38.3102 8.0414 45.0789) ; C4* - #( 37.7099 7.8166 44.1973) ; H4* - #( 38.8012 6.8321 45.6380) ; O4* - #( 38.2431 6.6413 46.9529) ; C1* - #( 37.3505 6.0262 46.8385) ; H1* - #( 37.8484 8.0156 47.4214) ; C2* - #( 38.7381 8.5406 47.7690) ; H2** - #( 36.8286 8.0368 48.3701) ; O2* - #( 36.8392 7.3063 48.9929) ; H2* - #( 37.3576 8.6512 46.1132) ; C3* - #( 37.5207 9.7275 46.1671) ; H3* - #( 35.9985 8.2392 45.9032) ; O3* - #( 39.9117 2.2278 48.8527) ; N1 - #( 38.6207 3.6941 47.4757) ; N3 - #( 38.9872 2.4888 47.9057) ; C2 - #( 39.2961 4.6720 48.1174) ; C4 - #( 40.2546 4.5307 49.0912) ; C5 - #( 40.5932 3.2189 49.4985) ; C6 - rA - #( 41.4938 2.9317 50.4229) ; N6 - #( 40.7195 5.7755 49.5060) ; N7 - #( 39.1730 6.0305 47.9170) ; N9 - #( 40.0413 6.6250 48.7728) ; C8 - #( 38.5257 1.5960 47.4838) ; H2 - #( 41.9907 3.6753 50.8921) ; H61 - #( 41.6848 1.9687 50.6599) ; H62 - #( 40.3571 7.6321 49.0452) ; H8 - )) - -(define rAs - (list rA01 rA02 rA03 rA04 rA05 rA06 rA07 rA08 rA09 rA10)) - -(define rC - (nuc-const - #( -0.0359 -0.8071 0.5894 ; dgf-base-tfo - -0.2669 0.5761 0.7726 - -0.9631 -0.1296 -0.2361 - 0.1584 8.3434 0.5434) - #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo - 0.0649 0.4366 -0.8973 - 0.5521 -0.7648 -0.3322 - 1.6833 6.8060 -7.0011) - #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo - -0.4628 -0.6450 -0.6082 - 0.8168 -0.0436 -0.5753 - -6.8179 -3.9778 -5.9887) - #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo - 0.8103 -0.5790 0.0906 - -0.0255 -0.1894 -0.9816 - 6.1203 -7.1051 3.1984) - #( 2.6760 -8.4960 3.2880) ; P - #( 1.4950 -7.6230 3.4770) ; O1P - #( 2.9490 -9.4640 4.3740) ; O2P - #( 3.9730 -7.5950 3.0340) ; O5* - #( 5.2430 -8.2420 2.8260) ; C5* - #( 5.1974 -8.8497 1.9223) ; H5* - #( 5.5548 -8.7348 3.7469) ; H5** - #( 6.3140 -7.2060 2.5510) ; C4* - #( 7.2954 -7.6762 2.4898) ; H4* - #( 6.0140 -6.5420 1.2890) ; O4* - #( 6.4190 -5.1840 1.3620) ; C1* - #( 7.1608 -5.0495 0.5747) ; H1* - #( 7.0760 -4.9560 2.7270) ; C2* - #( 6.7770 -3.9803 3.1099) ; H2** - #( 8.4500 -5.1930 2.5810) ; O2* - #( 8.8309 -4.8755 1.7590) ; H2* - #( 6.4060 -6.0590 3.5580) ; C3* - #( 5.4021 -5.7313 3.8281) ; H3* - #( 7.1570 -6.4240 4.7070) ; O3* - #( 5.2170 -4.3260 1.1690) ; N1 - #( 4.2960 -2.2560 0.6290) ; N3 - #( 5.4330 -3.0200 0.7990) ; C2 - #( 2.9930 -2.6780 0.7940) ; C4 - #( 2.8670 -4.0630 1.1830) ; C5 - #( 3.9570 -4.8300 1.3550) ; C6 - rC - #( 2.0187 -1.8047 0.5874) ; N4 - #( 6.5470 -2.5560 0.6290) ; O2 - #( 1.0684 -2.1236 0.7109) ; H41 - #( 2.2344 -0.8560 0.3162) ; H42 - #( 1.8797 -4.4972 1.3404) ; H5 - #( 3.8479 -5.8742 1.6480) ; H6 - )) - -(define rC01 - (nuc-const - #( -0.0137 -0.8012 0.5983 ; dgf-base-tfo - -0.2523 0.5817 0.7733 - -0.9675 -0.1404 -0.2101 - 0.2031 8.3874 0.4228) - #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo - 0.0649 0.4366 -0.8973 - 0.5521 -0.7648 -0.3322 - 1.6833 6.8060 -7.0011) - #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo - -0.4628 -0.6450 -0.6082 - 0.8168 -0.0436 -0.5753 - -6.8179 -3.9778 -5.9887) - #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo - 0.8103 -0.5790 0.0906 - -0.0255 -0.1894 -0.9816 - 6.1203 -7.1051 3.1984) - #( 2.6760 -8.4960 3.2880) ; P - #( 1.4950 -7.6230 3.4770) ; O1P - #( 2.9490 -9.4640 4.3740) ; O2P - #( 3.9730 -7.5950 3.0340) ; O5* - #( 5.2416 -8.2422 2.8181) ; C5* - #( 5.2050 -8.8128 1.8901) ; H5* - #( 5.5368 -8.7738 3.7227) ; H5** - #( 6.3232 -7.2037 2.6002) ; C4* - #( 7.3048 -7.6757 2.5577) ; H4* - #( 6.0635 -6.5092 1.3456) ; O4* - #( 6.4697 -5.1547 1.4629) ; C1* - #( 7.2354 -5.0043 0.7018) ; H1* - #( 7.0856 -4.9610 2.8521) ; C2* - #( 6.7777 -3.9935 3.2487) ; H2** - #( 8.4627 -5.1992 2.7423) ; O2* - #( 8.8693 -4.8638 1.9399) ; H2* - #( 6.3877 -6.0809 3.6362) ; C3* - #( 5.3770 -5.7562 3.8834) ; H3* - #( 7.1024 -6.4754 4.7985) ; O3* - #( 5.2764 -4.2883 1.2538) ; N1 - #( 4.3777 -2.2062 0.7229) ; N3 - #( 5.5069 -2.9779 0.9088) ; C2 - #( 3.0693 -2.6246 0.8500) ; C4 - #( 2.9279 -4.0146 1.2149) ; C5 - #( 4.0101 -4.7892 1.4017) ; C6 - rC - #( 2.1040 -1.7437 0.6331) ; N4 - #( 6.6267 -2.5166 0.7728) ; O2 - #( 1.1496 -2.0600 0.7287) ; H41 - #( 2.3303 -0.7921 0.3815) ; H42 - #( 1.9353 -4.4465 1.3419) ; H5 - #( 3.8895 -5.8371 1.6762) ; H6 - )) - -(define rC02 - (nuc-const - #( 0.5141 0.0246 0.8574 ; dgf-base-tfo - -0.5547 -0.7529 0.3542 - 0.6542 -0.6577 -0.3734 - -9.1111 -3.4598 -3.2939) - #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo - 0.0649 0.4366 -0.8973 - 0.5521 -0.7648 -0.3322 - 1.6833 6.8060 -7.0011) - #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo - -0.4628 -0.6450 -0.6082 - 0.8168 -0.0436 -0.5753 - -6.8179 -3.9778 -5.9887) - #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo - 0.8103 -0.5790 0.0906 - -0.0255 -0.1894 -0.9816 - 6.1203 -7.1051 3.1984) - #( 2.6760 -8.4960 3.2880) ; P - #( 1.4950 -7.6230 3.4770) ; O1P - #( 2.9490 -9.4640 4.3740) ; O2P - #( 3.9730 -7.5950 3.0340) ; O5* - #( 4.3825 -6.6585 4.0489) ; C5* - #( 4.6841 -7.2019 4.9443) ; H5* - #( 3.6189 -5.8889 4.1625) ; H5** - #( 5.6255 -5.9175 3.5998) ; C4* - #( 5.8732 -5.1228 4.3034) ; H4* - #( 6.7337 -6.8605 3.5222) ; O4* - #( 7.5932 -6.4923 2.4548) ; C1* - #( 8.5661 -6.2983 2.9064) ; H1* - #( 7.0527 -5.2012 1.8322) ; C2* - #( 7.1627 -5.2525 0.7490) ; H2** - #( 7.6666 -4.1249 2.4880) ; O2* - #( 8.5944 -4.2543 2.6981) ; H2* - #( 5.5661 -5.3029 2.2009) ; C3* - #( 5.0841 -6.0018 1.5172) ; H3* - #( 4.9062 -4.0452 2.2042) ; O3* - #( 7.6298 -7.6136 1.4752) ; N1 - #( 8.6945 -8.7046 -0.2857) ; N3 - #( 8.6943 -7.6514 0.6066) ; C2 - #( 7.7426 -9.6987 -0.3801) ; C4 - #( 6.6642 -9.5742 0.5722) ; C5 - #( 6.6391 -8.5592 1.4526) ; C6 - rC - #( 7.9033 -10.6371 -1.3010) ; N4 - #( 9.5840 -6.8186 0.6136) ; O2 - #( 7.2009 -11.3604 -1.3619) ; H41 - #( 8.7058 -10.6168 -1.9140) ; H42 - #( 5.8585 -10.3083 0.5822) ; H5 - #( 5.8197 -8.4773 2.1667) ; H6 - )) - -(define rC03 - (nuc-const - #( -0.4993 0.0476 0.8651 ; dgf-base-tfo - 0.8078 -0.3353 0.4847 - 0.3132 0.9409 0.1290 - 6.2989 -5.2303 -3.8577) - #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo - 0.0649 0.4366 -0.8973 - 0.5521 -0.7648 -0.3322 - 1.6833 6.8060 -7.0011) - #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo - -0.4628 -0.6450 -0.6082 - 0.8168 -0.0436 -0.5753 - -6.8179 -3.9778 -5.9887) - #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo - 0.8103 -0.5790 0.0906 - -0.0255 -0.1894 -0.9816 - 6.1203 -7.1051 3.1984) - #( 2.6760 -8.4960 3.2880) ; P - #( 1.4950 -7.6230 3.4770) ; O1P - #( 2.9490 -9.4640 4.3740) ; O2P - #( 3.9730 -7.5950 3.0340) ; O5* - #( 3.9938 -6.7042 1.9023) ; C5* - #( 3.2332 -5.9343 2.0319) ; H5* - #( 3.9666 -7.2863 0.9812) ; H5** - #( 5.3098 -5.9546 1.8564) ; C4* - #( 5.3863 -5.3702 0.9395) ; H4* - #( 5.3851 -5.0642 3.0076) ; O4* - #( 6.7315 -4.9724 3.4462) ; C1* - #( 7.0033 -3.9202 3.3619) ; H1* - #( 7.5997 -5.8018 2.4948) ; C2* - #( 8.3627 -6.3254 3.0707) ; H2** - #( 8.0410 -4.9501 1.4724) ; O2* - #( 8.2781 -4.0644 1.7570) ; H2* - #( 6.5701 -6.8129 1.9714) ; C3* - #( 6.4186 -7.5809 2.7299) ; H3* - #( 6.9357 -7.3841 0.7235) ; O3* - #( 6.8024 -5.4718 4.8475) ; N1 - #( 7.9218 -5.5700 6.8877) ; N3 - #( 7.8908 -5.0886 5.5944) ; C2 - #( 6.9789 -6.3827 7.4823) ; C4 - #( 5.8742 -6.7319 6.6202) ; C5 - #( 5.8182 -6.2769 5.3570) ; C6 - rC - #( 7.1702 -6.7511 8.7402) ; N4 - #( 8.7747 -4.3728 5.1568) ; O2 - #( 6.4741 -7.3461 9.1662) ; H41 - #( 7.9889 -6.4396 9.2429) ; H42 - #( 5.0736 -7.3713 6.9922) ; H5 - #( 4.9784 -6.5473 4.7170) ; H6 - )) - -(define rC04 - (nuc-const - #( -0.5669 -0.8012 0.1918 ; dgf-base-tfo - -0.8129 0.5817 0.0273 - -0.1334 -0.1404 -0.9811 - -0.3279 8.3874 0.3355) - #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo - 0.0649 0.4366 -0.8973 - 0.5521 -0.7648 -0.3322 - 1.6833 6.8060 -7.0011) - #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo - -0.4628 -0.6450 -0.6082 - 0.8168 -0.0436 -0.5753 - -6.8179 -3.9778 -5.9887) - #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo - 0.8103 -0.5790 0.0906 - -0.0255 -0.1894 -0.9816 - 6.1203 -7.1051 3.1984) - #( 2.6760 -8.4960 3.2880) ; P - #( 1.4950 -7.6230 3.4770) ; O1P - #( 2.9490 -9.4640 4.3740) ; O2P - #( 3.9730 -7.5950 3.0340) ; O5* - #( 5.2416 -8.2422 2.8181) ; C5* - #( 5.2050 -8.8128 1.8901) ; H5* - #( 5.5368 -8.7738 3.7227) ; H5** - #( 6.3232 -7.2037 2.6002) ; C4* - #( 7.3048 -7.6757 2.5577) ; H4* - #( 6.0635 -6.5092 1.3456) ; O4* - #( 6.4697 -5.1547 1.4629) ; C1* - #( 7.2354 -5.0043 0.7018) ; H1* - #( 7.0856 -4.9610 2.8521) ; C2* - #( 6.7777 -3.9935 3.2487) ; H2** - #( 8.4627 -5.1992 2.7423) ; O2* - #( 8.8693 -4.8638 1.9399) ; H2* - #( 6.3877 -6.0809 3.6362) ; C3* - #( 5.3770 -5.7562 3.8834) ; H3* - #( 7.1024 -6.4754 4.7985) ; O3* - #( 5.2764 -4.2883 1.2538) ; N1 - #( 3.8961 -3.0896 -0.1893) ; N3 - #( 5.0095 -3.8907 -0.0346) ; C2 - #( 3.0480 -2.6632 0.8116) ; C4 - #( 3.4093 -3.1310 2.1292) ; C5 - #( 4.4878 -3.9124 2.3088) ; C6 - rC - #( 2.0216 -1.8941 0.4804) ; N4 - #( 5.7005 -4.2164 -0.9842) ; O2 - #( 1.4067 -1.5873 1.2205) ; H41 - #( 1.8721 -1.6319 -0.4835) ; H42 - #( 2.8048 -2.8507 2.9918) ; H5 - #( 4.7491 -4.2593 3.3085) ; H6 - )) - -(define rC05 - (nuc-const - #( -0.6298 0.0246 0.7763 ; dgf-base-tfo - -0.5226 -0.7529 -0.4001 - 0.5746 -0.6577 0.4870 - -0.0208 -3.4598 -9.6882) - #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo - 0.0649 0.4366 -0.8973 - 0.5521 -0.7648 -0.3322 - 1.6833 6.8060 -7.0011) - #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo - -0.4628 -0.6450 -0.6082 - 0.8168 -0.0436 -0.5753 - -6.8179 -3.9778 -5.9887) - #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo - 0.8103 -0.5790 0.0906 - -0.0255 -0.1894 -0.9816 - 6.1203 -7.1051 3.1984) - #( 2.6760 -8.4960 3.2880) ; P - #( 1.4950 -7.6230 3.4770) ; O1P - #( 2.9490 -9.4640 4.3740) ; O2P - #( 3.9730 -7.5950 3.0340) ; O5* - #( 4.3825 -6.6585 4.0489) ; C5* - #( 4.6841 -7.2019 4.9443) ; H5* - #( 3.6189 -5.8889 4.1625) ; H5** - #( 5.6255 -5.9175 3.5998) ; C4* - #( 5.8732 -5.1228 4.3034) ; H4* - #( 6.7337 -6.8605 3.5222) ; O4* - #( 7.5932 -6.4923 2.4548) ; C1* - #( 8.5661 -6.2983 2.9064) ; H1* - #( 7.0527 -5.2012 1.8322) ; C2* - #( 7.1627 -5.2525 0.7490) ; H2** - #( 7.6666 -4.1249 2.4880) ; O2* - #( 8.5944 -4.2543 2.6981) ; H2* - #( 5.5661 -5.3029 2.2009) ; C3* - #( 5.0841 -6.0018 1.5172) ; H3* - #( 4.9062 -4.0452 2.2042) ; O3* - #( 7.6298 -7.6136 1.4752) ; N1 - #( 8.5977 -9.5977 0.7329) ; N3 - #( 8.5951 -8.5745 1.6594) ; C2 - #( 7.7372 -9.7371 -0.3364) ; C4 - #( 6.7596 -8.6801 -0.4476) ; C5 - #( 6.7338 -7.6721 0.4408) ; C6 - rC - #( 7.8849 -10.7881 -1.1289) ; N4 - #( 9.3993 -8.5377 2.5743) ; O2 - #( 7.2499 -10.8809 -1.9088) ; H41 - #( 8.6122 -11.4649 -0.9468) ; H42 - #( 6.0317 -8.6941 -1.2588) ; H5 - #( 5.9901 -6.8809 0.3459) ; H6 - )) - -(define rC06 - (nuc-const - #( -0.9837 0.0476 -0.1733 ; dgf-base-tfo - -0.1792 -0.3353 0.9249 - -0.0141 0.9409 0.3384 - 5.7793 -5.2303 4.5997) - #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo - 0.0649 0.4366 -0.8973 - 0.5521 -0.7648 -0.3322 - 1.6833 6.8060 -7.0011) - #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo - -0.4628 -0.6450 -0.6082 - 0.8168 -0.0436 -0.5753 - -6.8179 -3.9778 -5.9887) - #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo - 0.8103 -0.5790 0.0906 - -0.0255 -0.1894 -0.9816 - 6.1203 -7.1051 3.1984) - #( 2.6760 -8.4960 3.2880) ; P - #( 1.4950 -7.6230 3.4770) ; O1P - #( 2.9490 -9.4640 4.3740) ; O2P - #( 3.9730 -7.5950 3.0340) ; O5* - #( 3.9938 -6.7042 1.9023) ; C5* - #( 3.2332 -5.9343 2.0319) ; H5* - #( 3.9666 -7.2863 0.9812) ; H5** - #( 5.3098 -5.9546 1.8564) ; C4* - #( 5.3863 -5.3702 0.9395) ; H4* - #( 5.3851 -5.0642 3.0076) ; O4* - #( 6.7315 -4.9724 3.4462) ; C1* - #( 7.0033 -3.9202 3.3619) ; H1* - #( 7.5997 -5.8018 2.4948) ; C2* - #( 8.3627 -6.3254 3.0707) ; H2** - #( 8.0410 -4.9501 1.4724) ; O2* - #( 8.2781 -4.0644 1.7570) ; H2* - #( 6.5701 -6.8129 1.9714) ; C3* - #( 6.4186 -7.5809 2.7299) ; H3* - #( 6.9357 -7.3841 0.7235) ; O3* - #( 6.8024 -5.4718 4.8475) ; N1 - #( 6.6920 -5.0495 7.1354) ; N3 - #( 6.6201 -4.5500 5.8506) ; C2 - #( 6.9254 -6.3614 7.4926) ; C4 - #( 7.1046 -7.2543 6.3718) ; C5 - #( 7.0391 -6.7951 5.1106) ; C6 - rC - #( 6.9614 -6.6648 8.7815) ; N4 - #( 6.4083 -3.3696 5.6340) ; O2 - #( 7.1329 -7.6280 9.0324) ; H41 - #( 6.8204 -5.9469 9.4777) ; H42 - #( 7.2954 -8.3135 6.5440) ; H5 - #( 7.1753 -7.4798 4.2735) ; H6 - )) - -(define rC07 - (nuc-const - #( 0.0033 0.2720 -0.9623 ; dgf-base-tfo - 0.3013 -0.9179 -0.2584 - -0.9535 -0.2891 -0.0850 - 43.0403 13.7233 34.5710) - #( 0.9187 0.2887 0.2694 ; P-O3*-275-tfo - 0.0302 -0.7316 0.6811 - 0.3938 -0.6176 -0.6808 - -48.4330 26.3254 13.6383) - #( -0.1504 0.7744 -0.6145 ; P-O3*-180-tfo - 0.7581 0.4893 0.4311 - 0.6345 -0.4010 -0.6607 - -31.9784 -13.4285 44.9650) - #( -0.6236 -0.7810 -0.0337 ; P-O3*-60-tfo - -0.6890 0.5694 -0.4484 - 0.3694 -0.2564 -0.8932 - 12.1105 30.8774 46.0946) - #( 33.3400 11.0980 46.1750) ; P - #( 34.5130 10.2320 46.4660) ; O1P - #( 33.4130 12.3960 46.9340) ; O2P - #( 31.9810 10.3390 46.4820) ; O5* - #( 30.8152 11.1619 46.2003) ; C5* - #( 30.4519 10.9454 45.1957) ; H5* - #( 31.0379 12.2016 46.4400) ; H5** - #( 29.7081 10.7448 47.1428) ; C4* - #( 28.8710 11.4416 47.0982) ; H4* - #( 29.2550 9.4394 46.8162) ; O4* - #( 29.3907 8.5625 47.9460) ; C1* - #( 28.4416 8.5669 48.4819) ; H1* - #( 30.4468 9.2031 48.7952) ; C2* - #( 31.4222 8.9651 48.3709) ; H2** - #( 30.3701 8.9157 50.1624) ; O2* - #( 30.0652 8.0304 50.3740) ; H2* - #( 30.1622 10.6879 48.6120) ; C3* - #( 31.0952 11.2399 48.7254) ; H3* - #( 29.1076 11.1535 49.4702) ; O3* - #( 29.7883 7.2209 47.5235) ; N1 - #( 29.1825 5.0438 46.8275) ; N3 - #( 28.8008 6.2912 47.2263) ; C2 - #( 30.4888 4.6890 46.7186) ; C4 - #( 31.5034 5.6405 47.0249) ; C5 - #( 31.1091 6.8691 47.4156) ; C6 - rC - #( 30.8109 3.4584 46.3336) ; N4 - #( 27.6171 6.5989 47.3189) ; O2 - #( 31.7923 3.2301 46.2638) ; H41 - #( 30.0880 2.7857 46.1215) ; H42 - #( 32.5542 5.3634 46.9395) ; H5 - #( 31.8523 7.6279 47.6603) ; H6 - )) - -(define rC08 - (nuc-const - #( 0.0797 -0.6026 -0.7941 ; dgf-base-tfo - 0.7939 0.5201 -0.3150 - 0.6028 -0.6054 0.5198 - -36.8341 41.5293 1.6628) - #( 0.9187 0.2887 0.2694 ; P-O3*-275-tfo - 0.0302 -0.7316 0.6811 - 0.3938 -0.6176 -0.6808 - -48.4330 26.3254 13.6383) - #( -0.1504 0.7744 -0.6145 ; P-O3*-180-tfo - 0.7581 0.4893 0.4311 - 0.6345 -0.4010 -0.6607 - -31.9784 -13.4285 44.9650) - #( -0.6236 -0.7810 -0.0337 ; P-O3*-60-tfo - -0.6890 0.5694 -0.4484 - 0.3694 -0.2564 -0.8932 - 12.1105 30.8774 46.0946) - #( 33.3400 11.0980 46.1750) ; P - #( 34.5130 10.2320 46.4660) ; O1P - #( 33.4130 12.3960 46.9340) ; O2P - #( 31.9810 10.3390 46.4820) ; O5* - #( 31.8779 9.9369 47.8760) ; C5* - #( 31.3239 10.6931 48.4322) ; H5* - #( 32.8647 9.6624 48.2489) ; H5** - #( 31.0429 8.6773 47.9401) ; C4* - #( 31.0779 8.2331 48.9349) ; H4* - #( 29.6956 8.9669 47.5983) ; O4* - #( 29.2784 8.1700 46.4782) ; C1* - #( 28.8006 7.2731 46.8722) ; H1* - #( 30.5544 7.7940 45.7875) ; C2* - #( 30.8837 8.6410 45.1856) ; H2** - #( 30.5100 6.6007 45.0582) ; O2* - #( 29.6694 6.4168 44.6326) ; H2* - #( 31.5146 7.5954 46.9527) ; C3* - #( 32.5255 7.8261 46.6166) ; H3* - #( 31.3876 6.2951 47.5516) ; O3* - #( 28.3976 8.9302 45.5933) ; N1 - #( 26.2155 9.6135 44.9910) ; N3 - #( 27.0281 8.8961 45.8192) ; C2 - #( 26.7044 10.3489 43.9595) ; C4 - #( 28.1088 10.3837 43.7247) ; C5 - #( 28.8978 9.6708 44.5535) ; C6 - rC - #( 25.8715 11.0249 43.1749) ; N4 - #( 26.5733 8.2371 46.7484) ; O2 - #( 26.2707 11.5609 42.4177) ; H41 - #( 24.8760 10.9939 43.3427) ; H42 - #( 28.5089 10.9722 42.8990) ; H5 - #( 29.9782 9.6687 44.4097) ; H6 - )) - -(define rC09 - (nuc-const - #( 0.8727 0.4760 -0.1091 ; dgf-base-tfo - -0.4188 0.6148 -0.6682 - -0.2510 0.6289 0.7359 - -8.1687 -52.0761 -25.0726) - #( 0.9187 0.2887 0.2694 ; P-O3*-275-tfo - 0.0302 -0.7316 0.6811 - 0.3938 -0.6176 -0.6808 - -48.4330 26.3254 13.6383) - #( -0.1504 0.7744 -0.6145 ; P-O3*-180-tfo - 0.7581 0.4893 0.4311 - 0.6345 -0.4010 -0.6607 - -31.9784 -13.4285 44.9650) - #( -0.6236 -0.7810 -0.0337 ; P-O3*-60-tfo - -0.6890 0.5694 -0.4484 - 0.3694 -0.2564 -0.8932 - 12.1105 30.8774 46.0946) - #( 33.3400 11.0980 46.1750) ; P - #( 34.5130 10.2320 46.4660) ; O1P - #( 33.4130 12.3960 46.9340) ; O2P - #( 31.9810 10.3390 46.4820) ; O5* - #( 30.8152 11.1619 46.2003) ; C5* - #( 30.4519 10.9454 45.1957) ; H5* - #( 31.0379 12.2016 46.4400) ; H5** - #( 29.7081 10.7448 47.1428) ; C4* - #( 29.4506 9.6945 47.0059) ; H4* - #( 30.1045 10.9634 48.4885) ; O4* - #( 29.1794 11.8418 49.1490) ; C1* - #( 28.4388 11.2210 49.6533) ; H1* - #( 28.5211 12.6008 48.0367) ; C2* - #( 29.1947 13.3949 47.7147) ; H2** - #( 27.2316 13.0683 48.3134) ; O2* - #( 27.0851 13.3391 49.2227) ; H2* - #( 28.4131 11.5507 46.9391) ; C3* - #( 28.4451 12.0512 45.9713) ; H3* - #( 27.2707 10.6955 47.1097) ; O3* - #( 29.8751 12.7405 50.0682) ; N1 - #( 30.7172 13.1841 52.2328) ; N3 - #( 30.0617 12.3404 51.3847) ; C2 - #( 31.1834 14.3941 51.8297) ; C4 - #( 30.9913 14.8074 50.4803) ; C5 - #( 30.3434 13.9610 49.6548) ; C6 - rC - #( 31.8090 15.1847 52.6957) ; N4 - #( 29.6470 11.2494 51.7616) ; O2 - #( 32.1422 16.0774 52.3606) ; H41 - #( 31.9392 14.8893 53.6527) ; H42 - #( 31.3632 15.7771 50.1491) ; H5 - #( 30.1742 14.2374 48.6141) ; H6 - )) - -(define rC10 - (nuc-const - #( 0.1549 0.8710 -0.4663 ; dgf-base-tfo - 0.6768 -0.4374 -0.5921 - -0.7197 -0.2239 -0.6572 - 25.2447 -14.1920 50.3201) - #( 0.9187 0.2887 0.2694 ; P-O3*-275-tfo - 0.0302 -0.7316 0.6811 - 0.3938 -0.6176 -0.6808 - -48.4330 26.3254 13.6383) - #( -0.1504 0.7744 -0.6145 ; P-O3*-180-tfo - 0.7581 0.4893 0.4311 - 0.6345 -0.4010 -0.6607 - -31.9784 -13.4285 44.9650) - #( -0.6236 -0.7810 -0.0337 ; P-O3*-60-tfo - -0.6890 0.5694 -0.4484 - 0.3694 -0.2564 -0.8932 - 12.1105 30.8774 46.0946) - #( 33.3400 11.0980 46.1750) ; P - #( 34.5130 10.2320 46.4660) ; O1P - #( 33.4130 12.3960 46.9340) ; O2P - #( 31.9810 10.3390 46.4820) ; O5* - #( 31.8779 9.9369 47.8760) ; C5* - #( 31.3239 10.6931 48.4322) ; H5* - #( 32.8647 9.6624 48.2489) ; H5** - #( 31.0429 8.6773 47.9401) ; C4* - #( 30.0440 8.8473 47.5383) ; H4* - #( 31.6749 7.6351 47.2119) ; O4* - #( 31.9159 6.5022 48.0616) ; C1* - #( 31.0691 5.8243 47.9544) ; H1* - #( 31.9300 7.0685 49.4493) ; C2* - #( 32.9024 7.5288 49.6245) ; H2** - #( 31.5672 6.1750 50.4632) ; O2* - #( 31.8416 5.2663 50.3200) ; H2* - #( 30.8618 8.1514 49.3749) ; C3* - #( 31.1122 8.9396 50.0850) ; H3* - #( 29.5351 7.6245 49.5409) ; O3* - #( 33.1890 5.8629 47.7343) ; N1 - #( 34.4004 4.2636 46.4828) ; N3 - #( 33.2062 4.8497 46.7851) ; C2 - #( 35.5600 4.6374 47.0822) ; C4 - #( 35.5444 5.6751 48.0577) ; C5 - #( 34.3565 6.2450 48.3432) ; C6 - rC - #( 36.6977 4.0305 46.7598) ; N4 - #( 32.1661 4.5034 46.2348) ; O2 - #( 37.5405 4.3347 47.2259) ; H41 - #( 36.7033 3.2923 46.0706) ; H42 - #( 36.4713 5.9811 48.5428) ; H5 - #( 34.2986 7.0426 49.0839) ; H6 - )) - -(define rCs - (list rC01 rC02 rC03 rC04 rC05 rC06 rC07 rC08 rC09 rC10)) - -(define rG - (nuc-const - #( -0.0018 -0.8207 0.5714 ; dgf-base-tfo - 0.2679 -0.5509 -0.7904 - 0.9634 0.1517 0.2209 - 0.0073 8.4030 0.6232) - #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo - -0.0433 -0.4257 0.9038 - -0.5788 0.7480 0.3246 - 1.5227 6.9114 -7.0765) - #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo - 0.4552 0.6637 0.5935 - -0.8042 0.0203 0.5941 - -6.9472 -4.1186 -5.9108) - #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo - -0.8247 0.5587 -0.0878 - 0.0426 0.2162 0.9754 - 6.2694 -7.0540 3.3316) - #( 2.8930 8.5380 -3.3280) ; P - #( 1.6980 7.6960 -3.5570) ; O1P - #( 3.2260 9.5010 -4.4020) ; O2P - #( 4.1590 7.6040 -3.0340) ; O5* - #( 5.4550 8.2120 -2.8810) ; C5* - #( 5.4546 8.8508 -1.9978) ; H5* - #( 5.7588 8.6625 -3.8259) ; H5** - #( 6.4970 7.1480 -2.5980) ; C4* - #( 7.4896 7.5919 -2.5214) ; H4* - #( 6.1630 6.4860 -1.3440) ; O4* - #( 6.5400 5.1200 -1.4190) ; C1* - #( 7.2763 4.9681 -0.6297) ; H1* - #( 7.1940 4.8830 -2.7770) ; C2* - #( 6.8667 3.9183 -3.1647) ; H2** - #( 8.5860 5.0910 -2.6140) ; O2* - #( 8.9510 4.7626 -1.7890) ; H2* - #( 6.5720 6.0040 -3.6090) ; C3* - #( 5.5636 5.7066 -3.8966) ; H3* - #( 7.3801 6.3562 -4.7350) ; O3* - #( 4.7150 0.4910 -0.1360) ; N1 - #( 6.3490 2.1730 -0.6020) ; N3 - #( 5.9530 0.9650 -0.2670) ; C2 - #( 5.2900 2.9790 -0.8260) ; C4 - #( 3.9720 2.6390 -0.7330) ; C5 - #( 3.6770 1.3160 -0.3660) ; C6 - rG - #( 6.8426 0.0056 -0.0019) ; N2 - #( 3.1660 3.7290 -1.0360) ; N7 - #( 5.3170 4.2990 -1.1930) ; N9 - #( 4.0100 4.6780 -1.2990) ; C8 - #( 2.4280 0.8450 -0.2360) ; O6 - #( 4.6151 -0.4677 0.1305) ; H1 - #( 6.6463 -0.9463 0.2729) ; H21 - #( 7.8170 0.2642 -0.0640) ; H22 - #( 3.4421 5.5744 -1.5482) ; H8 - )) - -(define rG01 - (nuc-const - #( -0.0043 -0.8175 0.5759 ; dgf-base-tfo - 0.2617 -0.5567 -0.7884 - 0.9651 0.1473 0.2164 - 0.0359 8.3929 0.5532) - #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo - -0.0433 -0.4257 0.9038 - -0.5788 0.7480 0.3246 - 1.5227 6.9114 -7.0765) - #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo - 0.4552 0.6637 0.5935 - -0.8042 0.0203 0.5941 - -6.9472 -4.1186 -5.9108) - #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo - -0.8247 0.5587 -0.0878 - 0.0426 0.2162 0.9754 - 6.2694 -7.0540 3.3316) - #( 2.8930 8.5380 -3.3280) ; P - #( 1.6980 7.6960 -3.5570) ; O1P - #( 3.2260 9.5010 -4.4020) ; O2P - #( 4.1590 7.6040 -3.0340) ; O5* - #( 5.4352 8.2183 -2.7757) ; C5* - #( 5.3830 8.7883 -1.8481) ; H5* - #( 5.7729 8.7436 -3.6691) ; H5** - #( 6.4830 7.1518 -2.5252) ; C4* - #( 7.4749 7.5972 -2.4482) ; H4* - #( 6.1626 6.4620 -1.2827) ; O4* - #( 6.5431 5.0992 -1.3905) ; C1* - #( 7.2871 4.9328 -0.6114) ; H1* - #( 7.1852 4.8935 -2.7592) ; C2* - #( 6.8573 3.9363 -3.1645) ; H2** - #( 8.5780 5.1025 -2.6046) ; O2* - #( 8.9516 4.7577 -1.7902) ; H2* - #( 6.5522 6.0300 -3.5612) ; C3* - #( 5.5420 5.7356 -3.8459) ; H3* - #( 7.3487 6.4089 -4.6867) ; O3* - #( 4.7442 0.4514 -0.1390) ; N1 - #( 6.3687 2.1459 -0.5926) ; N3 - #( 5.9795 0.9335 -0.2657) ; C2 - #( 5.3052 2.9471 -0.8125) ; C4 - #( 3.9891 2.5987 -0.7230) ; C5 - #( 3.7016 1.2717 -0.3647) ; C6 - rG - #( 6.8745 -0.0224 -0.0058) ; N2 - #( 3.1770 3.6859 -1.0198) ; N7 - #( 5.3247 4.2695 -1.1710) ; N9 - #( 4.0156 4.6415 -1.2759) ; C8 - #( 2.4553 0.7925 -0.2390) ; O6 - #( 4.6497 -0.5095 0.1212) ; H1 - #( 6.6836 -0.9771 0.2627) ; H21 - #( 7.8474 0.2424 -0.0653) ; H22 - #( 3.4426 5.5361 -1.5199) ; H8 - )) - -(define rG02 - (nuc-const - #( 0.5566 0.0449 0.8296 ; dgf-base-tfo - 0.5125 0.7673 -0.3854 - -0.6538 0.6397 0.4041 - -9.1161 -3.7679 -2.9968) - #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo - -0.0433 -0.4257 0.9038 - -0.5788 0.7480 0.3246 - 1.5227 6.9114 -7.0765) - #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo - 0.4552 0.6637 0.5935 - -0.8042 0.0203 0.5941 - -6.9472 -4.1186 -5.9108) - #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo - -0.8247 0.5587 -0.0878 - 0.0426 0.2162 0.9754 - 6.2694 -7.0540 3.3316) - #( 2.8930 8.5380 -3.3280) ; P - #( 1.6980 7.6960 -3.5570) ; O1P - #( 3.2260 9.5010 -4.4020) ; O2P - #( 4.1590 7.6040 -3.0340) ; O5* - #( 4.5778 6.6594 -4.0364) ; C5* - #( 4.9220 7.1963 -4.9204) ; H5* - #( 3.7996 5.9091 -4.1764) ; H5** - #( 5.7873 5.8869 -3.5482) ; C4* - #( 6.0405 5.0875 -4.2446) ; H4* - #( 6.9135 6.8036 -3.4310) ; O4* - #( 7.7293 6.4084 -2.3392) ; C1* - #( 8.7078 6.1815 -2.7624) ; H1* - #( 7.1305 5.1418 -1.7347) ; C2* - #( 7.2040 5.1982 -0.6486) ; H2** - #( 7.7417 4.0392 -2.3813) ; O2* - #( 8.6785 4.1443 -2.5630) ; H2* - #( 5.6666 5.2728 -2.1536) ; C3* - #( 5.1747 5.9805 -1.4863) ; H3* - #( 4.9997 4.0086 -2.1973) ; O3* - #( 10.3245 8.5459 1.5467) ; N1 - #( 9.8051 6.9432 -0.1497) ; N3 - #( 10.5175 7.4328 0.8408) ; C2 - #( 8.7523 7.7422 -0.4228) ; C4 - #( 8.4257 8.9060 0.2099) ; C5 - #( 9.2665 9.3242 1.2540) ; C6 - rG - #( 11.6077 6.7966 1.2752) ; N2 - #( 7.2750 9.4537 -0.3428) ; N7 - #( 7.7962 7.5519 -1.3859) ; N9 - #( 6.9479 8.6157 -1.2771) ; C8 - #( 9.0664 10.4462 1.9610) ; O6 - #( 10.9838 8.7524 2.2697) ; H1 - #( 12.2274 7.0896 2.0170) ; H21 - #( 11.8502 5.9398 0.7984) ; H22 - #( 6.0430 8.9853 -1.7594) ; H8 - )) - -(define rG03 - (nuc-const - #( -0.5021 0.0731 0.8617 ; dgf-base-tfo - -0.8112 0.3054 -0.4986 - -0.2996 -0.9494 -0.0940 - 6.4273 -5.1944 -3.7807) - #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo - -0.0433 -0.4257 0.9038 - -0.5788 0.7480 0.3246 - 1.5227 6.9114 -7.0765) - #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo - 0.4552 0.6637 0.5935 - -0.8042 0.0203 0.5941 - -6.9472 -4.1186 -5.9108) - #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo - -0.8247 0.5587 -0.0878 - 0.0426 0.2162 0.9754 - 6.2694 -7.0540 3.3316) - #( 2.8930 8.5380 -3.3280) ; P - #( 1.6980 7.6960 -3.5570) ; O1P - #( 3.2260 9.5010 -4.4020) ; O2P - #( 4.1590 7.6040 -3.0340) ; O5* - #( 4.1214 6.7116 -1.9049) ; C5* - #( 3.3465 5.9610 -2.0607) ; H5* - #( 4.0789 7.2928 -0.9837) ; H5** - #( 5.4170 5.9293 -1.8186) ; C4* - #( 5.4506 5.3400 -0.9023) ; H4* - #( 5.5067 5.0417 -2.9703) ; O4* - #( 6.8650 4.9152 -3.3612) ; C1* - #( 7.1090 3.8577 -3.2603) ; H1* - #( 7.7152 5.7282 -2.3894) ; C2* - #( 8.5029 6.2356 -2.9463) ; H2** - #( 8.1036 4.8568 -1.3419) ; O2* - #( 8.3270 3.9651 -1.6184) ; H2* - #( 6.7003 6.7565 -1.8911) ; C3* - #( 6.5898 7.5329 -2.6482) ; H3* - #( 7.0505 7.2878 -0.6105) ; O3* - #( 9.6740 4.7656 -7.6614) ; N1 - #( 9.0739 4.3013 -5.3941) ; N3 - #( 9.8416 4.2192 -6.4581) ; C2 - #( 7.9885 5.0632 -5.6446) ; C4 - #( 7.6822 5.6856 -6.8194) ; C5 - #( 8.5831 5.5215 -7.8840) ; C6 - rG - #( 10.9733 3.5117 -6.4286) ; N2 - #( 6.4857 6.3816 -6.7035) ; N7 - #( 6.9740 5.3703 -4.7760) ; N9 - #( 6.1133 6.1613 -5.4808) ; C8 - #( 8.4084 6.0747 -9.0933) ; O6 - #( 10.3759 4.5855 -8.3504) ; H1 - #( 11.6254 3.3761 -7.1879) ; H21 - #( 11.1917 3.0460 -5.5593) ; H22 - #( 5.1705 6.6830 -5.3167) ; H8 - )) - -(define rG04 - (nuc-const - #( -0.5426 -0.8175 0.1929 ; dgf-base-tfo - 0.8304 -0.5567 -0.0237 - 0.1267 0.1473 0.9809 - -0.5075 8.3929 0.2229) - #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo - -0.0433 -0.4257 0.9038 - -0.5788 0.7480 0.3246 - 1.5227 6.9114 -7.0765) - #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo - 0.4552 0.6637 0.5935 - -0.8042 0.0203 0.5941 - -6.9472 -4.1186 -5.9108) - #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo - -0.8247 0.5587 -0.0878 - 0.0426 0.2162 0.9754 - 6.2694 -7.0540 3.3316) - #( 2.8930 8.5380 -3.3280) ; P - #( 1.6980 7.6960 -3.5570) ; O1P - #( 3.2260 9.5010 -4.4020) ; O2P - #( 4.1590 7.6040 -3.0340) ; O5* - #( 5.4352 8.2183 -2.7757) ; C5* - #( 5.3830 8.7883 -1.8481) ; H5* - #( 5.7729 8.7436 -3.6691) ; H5** - #( 6.4830 7.1518 -2.5252) ; C4* - #( 7.4749 7.5972 -2.4482) ; H4* - #( 6.1626 6.4620 -1.2827) ; O4* - #( 6.5431 5.0992 -1.3905) ; C1* - #( 7.2871 4.9328 -0.6114) ; H1* - #( 7.1852 4.8935 -2.7592) ; C2* - #( 6.8573 3.9363 -3.1645) ; H2** - #( 8.5780 5.1025 -2.6046) ; O2* - #( 8.9516 4.7577 -1.7902) ; H2* - #( 6.5522 6.0300 -3.5612) ; C3* - #( 5.5420 5.7356 -3.8459) ; H3* - #( 7.3487 6.4089 -4.6867) ; O3* - #( 3.6343 2.6680 2.0783) ; N1 - #( 5.4505 3.9805 1.2446) ; N3 - #( 4.7540 3.3816 2.1851) ; C2 - #( 4.8805 3.7951 0.0354) ; C4 - #( 3.7416 3.0925 -0.2305) ; C5 - #( 3.0873 2.4980 0.8606) ; C6 - rG - #( 5.1433 3.4373 3.4609) ; N2 - #( 3.4605 3.1184 -1.5906) ; N7 - #( 5.3247 4.2695 -1.1710) ; N9 - #( 4.4244 3.8244 -2.0953) ; C8 - #( 1.9600 1.7805 0.7462) ; O6 - #( 3.2489 2.2879 2.9191) ; H1 - #( 4.6785 3.0243 4.2568) ; H21 - #( 5.9823 3.9654 3.6539) ; H22 - #( 4.2675 3.8876 -3.1721) ; H8 - )) - -(define rG05 - (nuc-const - #( -0.5891 0.0449 0.8068 ; dgf-base-tfo - 0.5375 0.7673 0.3498 - -0.6034 0.6397 -0.4762 - -0.3019 -3.7679 -9.5913) - #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo - -0.0433 -0.4257 0.9038 - -0.5788 0.7480 0.3246 - 1.5227 6.9114 -7.0765) - #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo - 0.4552 0.6637 0.5935 - -0.8042 0.0203 0.5941 - -6.9472 -4.1186 -5.9108) - #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo - -0.8247 0.5587 -0.0878 - 0.0426 0.2162 0.9754 - 6.2694 -7.0540 3.3316) - #( 2.8930 8.5380 -3.3280) ; P - #( 1.6980 7.6960 -3.5570) ; O1P - #( 3.2260 9.5010 -4.4020) ; O2P - #( 4.1590 7.6040 -3.0340) ; O5* - #( 4.5778 6.6594 -4.0364) ; C5* - #( 4.9220 7.1963 -4.9204) ; H5* - #( 3.7996 5.9091 -4.1764) ; H5** - #( 5.7873 5.8869 -3.5482) ; C4* - #( 6.0405 5.0875 -4.2446) ; H4* - #( 6.9135 6.8036 -3.4310) ; O4* - #( 7.7293 6.4084 -2.3392) ; C1* - #( 8.7078 6.1815 -2.7624) ; H1* - #( 7.1305 5.1418 -1.7347) ; C2* - #( 7.2040 5.1982 -0.6486) ; H2** - #( 7.7417 4.0392 -2.3813) ; O2* - #( 8.6785 4.1443 -2.5630) ; H2* - #( 5.6666 5.2728 -2.1536) ; C3* - #( 5.1747 5.9805 -1.4863) ; H3* - #( 4.9997 4.0086 -2.1973) ; O3* - #( 10.2594 10.6774 -1.0056) ; N1 - #( 9.7528 8.7080 -2.2631) ; N3 - #( 10.4471 9.7876 -1.9791) ; C2 - #( 8.7271 8.5575 -1.3991) ; C4 - #( 8.4100 9.3803 -0.3580) ; C5 - #( 9.2294 10.5030 -0.1574) ; C6 - rG - #( 11.5110 10.1256 -2.7114) ; N2 - #( 7.2891 8.9068 0.3121) ; N7 - #( 7.7962 7.5519 -1.3859) ; N9 - #( 6.9702 7.8292 -0.3353) ; C8 - #( 9.0349 11.3951 0.8250) ; O6 - #( 10.9013 11.4422 -0.9512) ; H1 - #( 12.1031 10.9341 -2.5861) ; H21 - #( 11.7369 9.5180 -3.4859) ; H22 - #( 6.0888 7.3990 0.1403) ; H8 - )) - -(define rG06 - (nuc-const - #( -0.9815 0.0731 -0.1772 ; dgf-base-tfo - 0.1912 0.3054 -0.9328 - -0.0141 -0.9494 -0.3137 - 5.7506 -5.1944 4.7470) - #( -0.8143 -0.5091 -0.2788 ; P-O3*-275-tfo - -0.0433 -0.4257 0.9038 - -0.5788 0.7480 0.3246 - 1.5227 6.9114 -7.0765) - #( 0.3822 -0.7477 0.5430 ; P-O3*-180-tfo - 0.4552 0.6637 0.5935 - -0.8042 0.0203 0.5941 - -6.9472 -4.1186 -5.9108) - #( 0.5640 0.8007 -0.2022 ; P-O3*-60-tfo - -0.8247 0.5587 -0.0878 - 0.0426 0.2162 0.9754 - 6.2694 -7.0540 3.3316) - #( 2.8930 8.5380 -3.3280) ; P - #( 1.6980 7.6960 -3.5570) ; O1P - #( 3.2260 9.5010 -4.4020) ; O2P - #( 4.1590 7.6040 -3.0340) ; O5* - #( 4.1214 6.7116 -1.9049) ; C5* - #( 3.3465 5.9610 -2.0607) ; H5* - #( 4.0789 7.2928 -0.9837) ; H5** - #( 5.4170 5.9293 -1.8186) ; C4* - #( 5.4506 5.3400 -0.9023) ; H4* - #( 5.5067 5.0417 -2.9703) ; O4* - #( 6.8650 4.9152 -3.3612) ; C1* - #( 7.1090 3.8577 -3.2603) ; H1* - #( 7.7152 5.7282 -2.3894) ; C2* - #( 8.5029 6.2356 -2.9463) ; H2** - #( 8.1036 4.8568 -1.3419) ; O2* - #( 8.3270 3.9651 -1.6184) ; H2* - #( 6.7003 6.7565 -1.8911) ; C3* - #( 6.5898 7.5329 -2.6482) ; H3* - #( 7.0505 7.2878 -0.6105) ; O3* - #( 6.6624 3.5061 -8.2986) ; N1 - #( 6.5810 3.2570 -5.9221) ; N3 - #( 6.5151 2.8263 -7.1625) ; C2 - #( 6.8364 4.5817 -5.8882) ; C4 - #( 7.0116 5.4064 -6.9609) ; C5 - #( 6.9173 4.8260 -8.2361) ; C6 - rG - #( 6.2717 1.5402 -7.4250) ; N2 - #( 7.2573 6.7070 -6.5394) ; N7 - #( 6.9740 5.3703 -4.7760) ; N9 - #( 7.2238 6.6275 -5.2453) ; C8 - #( 7.0668 5.5163 -9.3763) ; O6 - #( 6.5754 2.9964 -9.1545) ; H1 - #( 6.1908 1.1105 -8.3354) ; H21 - #( 6.1346 0.9352 -6.6280) ; H22 - #( 7.4108 7.6227 -4.8418) ; H8 - )) - -(define rG07 - (nuc-const - #( 0.0894 -0.6059 0.7905 ; dgf-base-tfo - -0.6810 0.5420 0.4924 - -0.7268 -0.5824 -0.3642 - 34.1424 45.9610 -11.8600) - #( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo - -0.0427 0.2409 -0.9696 - 0.5010 -0.8345 -0.2294 - 4.0167 54.5377 12.4779) - #( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo - -0.2867 -0.7872 -0.5460 - 0.8834 0.0032 -0.4686 - -52.9020 18.6313 -0.6709) - #( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo - 0.9040 -0.4236 -0.0582 - -0.1007 -0.0786 -0.9918 - -7.6624 -25.2080 49.5181) - #( 31.3810 0.1400 47.5810) ; P - #( 29.9860 0.6630 47.6290) ; O1P - #( 31.7210 -0.6460 48.8090) ; O2P - #( 32.4940 1.2540 47.2740) ; O5* - #( 33.8709 0.7918 47.2113) ; C5* - #( 34.1386 0.5870 46.1747) ; H5* - #( 34.0186 -0.0095 47.9353) ; H5** - #( 34.7297 1.9687 47.6685) ; C4* - #( 35.7723 1.6845 47.8113) ; H4* - #( 34.6455 2.9768 46.6660) ; O4* - #( 34.1690 4.1829 47.2627) ; C1* - #( 35.0437 4.7633 47.5560) ; H1* - #( 33.4145 3.7532 48.4954) ; C2* - #( 32.4340 3.3797 48.2001) ; H2** - #( 33.3209 4.6953 49.5217) ; O2* - #( 33.2374 5.6059 49.2295) ; H2* - #( 34.2724 2.5970 48.9773) ; C3* - #( 33.6373 1.8935 49.5157) ; H3* - #( 35.3453 3.1884 49.7285) ; O3* - #( 34.0511 7.8930 43.7791) ; N1 - #( 34.9937 6.3369 45.3199) ; N3 - #( 35.0882 7.3126 44.4200) ; C2 - #( 33.7190 5.9650 45.5374) ; C4 - #( 32.5845 6.4770 44.9458) ; C5 - #( 32.7430 7.5179 43.9914) ; C6 - rG - #( 36.3030 7.7827 44.1036) ; N2 - #( 31.4499 5.8335 45.4368) ; N7 - #( 33.2760 4.9817 46.4043) ; N9 - #( 31.9235 4.9639 46.2934) ; C8 - #( 31.8602 8.1000 43.3695) ; O6 - #( 34.2623 8.6223 43.1283) ; H1 - #( 36.5188 8.5081 43.4347) ; H21 - #( 37.0888 7.3524 44.5699) ; H22 - #( 31.0815 4.4201 46.7218) ; H8 - )) - -(define rG08 - (nuc-const - #( 0.2224 0.6335 0.7411 ; dgf-base-tfo - -0.3644 -0.6510 0.6659 - 0.9043 -0.4181 0.0861 - -47.6824 -0.5823 -31.7554) - #( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo - -0.0427 0.2409 -0.9696 - 0.5010 -0.8345 -0.2294 - 4.0167 54.5377 12.4779) - #( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo - -0.2867 -0.7872 -0.5460 - 0.8834 0.0032 -0.4686 - -52.9020 18.6313 -0.6709) - #( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo - 0.9040 -0.4236 -0.0582 - -0.1007 -0.0786 -0.9918 - -7.6624 -25.2080 49.5181) - #( 31.3810 0.1400 47.5810) ; P - #( 29.9860 0.6630 47.6290) ; O1P - #( 31.7210 -0.6460 48.8090) ; O2P - #( 32.4940 1.2540 47.2740) ; O5* - #( 32.5924 2.3488 48.2255) ; C5* - #( 33.3674 2.1246 48.9584) ; H5* - #( 31.5994 2.5917 48.6037) ; H5** - #( 33.0722 3.5577 47.4258) ; C4* - #( 33.0310 4.4778 48.0089) ; H4* - #( 34.4173 3.3055 47.0316) ; O4* - #( 34.5056 3.3910 45.6094) ; C1* - #( 34.7881 4.4152 45.3663) ; H1* - #( 33.1122 3.1198 45.1010) ; C2* - #( 32.9230 2.0469 45.1369) ; H2** - #( 32.7946 3.6590 43.8529) ; O2* - #( 33.5170 3.6707 43.2207) ; H2* - #( 32.2730 3.8173 46.1566) ; C3* - #( 31.3094 3.3123 46.2244) ; H3* - #( 32.2391 5.2039 45.7807) ; O3* - #( 39.3337 2.7157 44.1441) ; N1 - #( 37.4430 3.8242 45.0824) ; N3 - #( 38.7276 3.7646 44.7403) ; C2 - #( 36.7791 2.6963 44.7704) ; C4 - #( 37.2860 1.5653 44.1678) ; C5 - #( 38.6647 1.5552 43.8235) ; C6 - rG - #( 39.5123 4.8216 44.9936) ; N2 - #( 36.2829 0.6110 44.0078) ; N7 - #( 35.4394 2.4314 44.9931) ; N9 - #( 35.2180 1.1815 44.5128) ; C8 - #( 39.2907 0.6514 43.2796) ; O6 - #( 40.3076 2.8048 43.9352) ; H1 - #( 40.4994 4.9066 44.7977) ; H21 - #( 39.0738 5.6108 45.4464) ; H22 - #( 34.3856 0.4842 44.4185) ; H8 - )) - -(define rG09 - (nuc-const - #( -0.9699 -0.1688 -0.1753 ; dgf-base-tfo - -0.1050 -0.3598 0.9271 - -0.2196 0.9176 0.3312 - 45.6217 -38.9484 -12.3208) - #( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo - -0.0427 0.2409 -0.9696 - 0.5010 -0.8345 -0.2294 - 4.0167 54.5377 12.4779) - #( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo - -0.2867 -0.7872 -0.5460 - 0.8834 0.0032 -0.4686 - -52.9020 18.6313 -0.6709) - #( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo - 0.9040 -0.4236 -0.0582 - -0.1007 -0.0786 -0.9918 - -7.6624 -25.2080 49.5181) - #( 31.3810 0.1400 47.5810) ; P - #( 29.9860 0.6630 47.6290) ; O1P - #( 31.7210 -0.6460 48.8090) ; O2P - #( 32.4940 1.2540 47.2740) ; O5* - #( 33.8709 0.7918 47.2113) ; C5* - #( 34.1386 0.5870 46.1747) ; H5* - #( 34.0186 -0.0095 47.9353) ; H5** - #( 34.7297 1.9687 47.6685) ; C4* - #( 34.5880 2.8482 47.0404) ; H4* - #( 34.3575 2.2770 49.0081) ; O4* - #( 35.5157 2.1993 49.8389) ; C1* - #( 35.9424 3.2010 49.8893) ; H1* - #( 36.4701 1.2820 49.1169) ; C2* - #( 36.1545 0.2498 49.2683) ; H2** - #( 37.8262 1.4547 49.4008) ; O2* - #( 38.0227 1.6945 50.3094) ; H2* - #( 36.2242 1.6797 47.6725) ; C3* - #( 36.4297 0.8197 47.0351) ; H3* - #( 37.0289 2.8480 47.4426) ; O3* - #( 34.3005 3.5042 54.6070) ; N1 - #( 34.7693 3.7936 52.2874) ; N3 - #( 34.4484 4.2541 53.4939) ; C2 - #( 34.9354 2.4584 52.2785) ; C4 - #( 34.8092 1.5915 53.3422) ; C5 - #( 34.4646 2.1367 54.6085) ; C6 - rG - #( 34.2514 5.5708 53.6503) ; N2 - #( 35.0641 0.2835 52.9337) ; N7 - #( 35.2669 1.6690 51.1915) ; N9 - #( 35.3288 0.3954 51.6563) ; C8 - #( 34.3151 1.5317 55.6650) ; O6 - #( 34.0623 3.9797 55.4539) ; H1 - #( 33.9950 6.0502 54.5016) ; H21 - #( 34.3512 6.1432 52.8242) ; H22 - #( 35.5414 -0.6006 51.2679) ; H8 - )) - -(define rG10 - (nuc-const - #( -0.0980 -0.9723 0.2122 ; dgf-base-tfo - -0.9731 0.1383 0.1841 - -0.2083 -0.1885 -0.9597 - 17.8469 38.8265 37.0475) - #( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo - -0.0427 0.2409 -0.9696 - 0.5010 -0.8345 -0.2294 - 4.0167 54.5377 12.4779) - #( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo - -0.2867 -0.7872 -0.5460 - 0.8834 0.0032 -0.4686 - -52.9020 18.6313 -0.6709) - #( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo - 0.9040 -0.4236 -0.0582 - -0.1007 -0.0786 -0.9918 - -7.6624 -25.2080 49.5181) - #( 31.3810 0.1400 47.5810) ; P - #( 29.9860 0.6630 47.6290) ; O1P - #( 31.7210 -0.6460 48.8090) ; O2P - #( 32.4940 1.2540 47.2740) ; O5* - #( 32.5924 2.3488 48.2255) ; C5* - #( 33.3674 2.1246 48.9584) ; H5* - #( 31.5994 2.5917 48.6037) ; H5** - #( 33.0722 3.5577 47.4258) ; C4* - #( 34.0333 3.3761 46.9447) ; H4* - #( 32.0890 3.8338 46.4332) ; O4* - #( 31.6377 5.1787 46.5914) ; C1* - #( 32.2499 5.8016 45.9392) ; H1* - #( 31.9167 5.5319 48.0305) ; C2* - #( 31.1507 5.0820 48.6621) ; H2** - #( 32.0865 6.8890 48.3114) ; O2* - #( 31.5363 7.4819 47.7942) ; H2* - #( 33.2398 4.8224 48.2563) ; C3* - #( 33.3166 4.5570 49.3108) ; H3* - #( 34.2528 5.7056 47.7476) ; O3* - #( 28.2782 6.3049 42.9364) ; N1 - #( 30.4001 5.8547 43.9258) ; N3 - #( 29.6195 6.1568 42.8913) ; C2 - #( 29.7005 5.7006 45.0649) ; C4 - #( 28.3383 5.8221 45.2343) ; C5 - #( 27.5519 6.1461 44.0958) ; C6 - rG - #( 30.1838 6.3385 41.6890) ; N2 - #( 27.9936 5.5926 46.5651) ; N7 - #( 30.2046 5.3825 46.3136) ; N9 - #( 29.1371 5.3398 47.1506) ; C8 - #( 26.3361 6.3024 44.0495) ; O6 - #( 27.8122 6.5394 42.0833) ; H1 - #( 29.7125 6.5595 40.8235) ; H21 - #( 31.1859 6.2231 41.6389) ; H22 - #( 28.9406 5.1504 48.2059) ; H8 - )) - -(define rGs - (list rG01 rG02 rG03 rG04 rG05 rG06 rG07 rG08 rG09 rG10)) - -(define rU - (nuc-const - #( -0.0359 -0.8071 0.5894 ; dgf-base-tfo - -0.2669 0.5761 0.7726 - -0.9631 -0.1296 -0.2361 - 0.1584 8.3434 0.5434) - #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo - 0.0649 0.4366 -0.8973 - 0.5521 -0.7648 -0.3322 - 1.6833 6.8060 -7.0011) - #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo - -0.4628 -0.6450 -0.6082 - 0.8168 -0.0436 -0.5753 - -6.8179 -3.9778 -5.9887) - #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo - 0.8103 -0.5790 0.0906 - -0.0255 -0.1894 -0.9816 - 6.1203 -7.1051 3.1984) - #( 2.6760 -8.4960 3.2880) ; P - #( 1.4950 -7.6230 3.4770) ; O1P - #( 2.9490 -9.4640 4.3740) ; O2P - #( 3.9730 -7.5950 3.0340) ; O5* - #( 5.2430 -8.2420 2.8260) ; C5* - #( 5.1974 -8.8497 1.9223) ; H5* - #( 5.5548 -8.7348 3.7469) ; H5** - #( 6.3140 -7.2060 2.5510) ; C4* - #( 7.2954 -7.6762 2.4898) ; H4* - #( 6.0140 -6.5420 1.2890) ; O4* - #( 6.4190 -5.1840 1.3620) ; C1* - #( 7.1608 -5.0495 0.5747) ; H1* - #( 7.0760 -4.9560 2.7270) ; C2* - #( 6.7770 -3.9803 3.1099) ; H2** - #( 8.4500 -5.1930 2.5810) ; O2* - #( 8.8309 -4.8755 1.7590) ; H2* - #( 6.4060 -6.0590 3.5580) ; C3* - #( 5.4021 -5.7313 3.8281) ; H3* - #( 7.1570 -6.4240 4.7070) ; O3* - #( 5.2170 -4.3260 1.1690) ; N1 - #( 4.2960 -2.2560 0.6290) ; N3 - #( 5.4330 -3.0200 0.7990) ; C2 - #( 2.9930 -2.6780 0.7940) ; C4 - #( 2.8670 -4.0630 1.1830) ; C5 - #( 3.9570 -4.8300 1.3550) ; C6 - rU - #( 6.5470 -2.5560 0.6290) ; O2 - #( 2.0540 -1.9000 0.6130) ; O4 - #( 4.4300 -1.3020 0.3600) ; H3 - #( 1.9590 -4.4570 1.3250) ; H5 - #( 3.8460 -5.7860 1.6240) ; H6 - )) - -(define rU01 - (nuc-const - #( -0.0137 -0.8012 0.5983 ; dgf-base-tfo - -0.2523 0.5817 0.7733 - -0.9675 -0.1404 -0.2101 - 0.2031 8.3874 0.4228) - #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo - 0.0649 0.4366 -0.8973 - 0.5521 -0.7648 -0.3322 - 1.6833 6.8060 -7.0011) - #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo - -0.4628 -0.6450 -0.6082 - 0.8168 -0.0436 -0.5753 - -6.8179 -3.9778 -5.9887) - #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo - 0.8103 -0.5790 0.0906 - -0.0255 -0.1894 -0.9816 - 6.1203 -7.1051 3.1984) - #( 2.6760 -8.4960 3.2880) ; P - #( 1.4950 -7.6230 3.4770) ; O1P - #( 2.9490 -9.4640 4.3740) ; O2P - #( 3.9730 -7.5950 3.0340) ; O5* - #( 5.2416 -8.2422 2.8181) ; C5* - #( 5.2050 -8.8128 1.8901) ; H5* - #( 5.5368 -8.7738 3.7227) ; H5** - #( 6.3232 -7.2037 2.6002) ; C4* - #( 7.3048 -7.6757 2.5577) ; H4* - #( 6.0635 -6.5092 1.3456) ; O4* - #( 6.4697 -5.1547 1.4629) ; C1* - #( 7.2354 -5.0043 0.7018) ; H1* - #( 7.0856 -4.9610 2.8521) ; C2* - #( 6.7777 -3.9935 3.2487) ; H2** - #( 8.4627 -5.1992 2.7423) ; O2* - #( 8.8693 -4.8638 1.9399) ; H2* - #( 6.3877 -6.0809 3.6362) ; C3* - #( 5.3770 -5.7562 3.8834) ; H3* - #( 7.1024 -6.4754 4.7985) ; O3* - #( 5.2764 -4.2883 1.2538) ; N1 - #( 4.3777 -2.2062 0.7229) ; N3 - #( 5.5069 -2.9779 0.9088) ; C2 - #( 3.0693 -2.6246 0.8500) ; C4 - #( 2.9279 -4.0146 1.2149) ; C5 - #( 4.0101 -4.7892 1.4017) ; C6 - rU - #( 6.6267 -2.5166 0.7728) ; O2 - #( 2.1383 -1.8396 0.6581) ; O4 - #( 4.5223 -1.2489 0.4716) ; H3 - #( 2.0151 -4.4065 1.3290) ; H5 - #( 3.8886 -5.7486 1.6535) ; H6 - )) - -(define rU02 - (nuc-const - #( 0.5141 0.0246 0.8574 ; dgf-base-tfo - -0.5547 -0.7529 0.3542 - 0.6542 -0.6577 -0.3734 - -9.1111 -3.4598 -3.2939) - #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo - 0.0649 0.4366 -0.8973 - 0.5521 -0.7648 -0.3322 - 1.6833 6.8060 -7.0011) - #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo - -0.4628 -0.6450 -0.6082 - 0.8168 -0.0436 -0.5753 - -6.8179 -3.9778 -5.9887) - #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo - 0.8103 -0.5790 0.0906 - -0.0255 -0.1894 -0.9816 - 6.1203 -7.1051 3.1984) - #( 2.6760 -8.4960 3.2880) ; P - #( 1.4950 -7.6230 3.4770) ; O1P - #( 2.9490 -9.4640 4.3740) ; O2P - #( 3.9730 -7.5950 3.0340) ; O5* - #( 4.3825 -6.6585 4.0489) ; C5* - #( 4.6841 -7.2019 4.9443) ; H5* - #( 3.6189 -5.8889 4.1625) ; H5** - #( 5.6255 -5.9175 3.5998) ; C4* - #( 5.8732 -5.1228 4.3034) ; H4* - #( 6.7337 -6.8605 3.5222) ; O4* - #( 7.5932 -6.4923 2.4548) ; C1* - #( 8.5661 -6.2983 2.9064) ; H1* - #( 7.0527 -5.2012 1.8322) ; C2* - #( 7.1627 -5.2525 0.7490) ; H2** - #( 7.6666 -4.1249 2.4880) ; O2* - #( 8.5944 -4.2543 2.6981) ; H2* - #( 5.5661 -5.3029 2.2009) ; C3* - #( 5.0841 -6.0018 1.5172) ; H3* - #( 4.9062 -4.0452 2.2042) ; O3* - #( 7.6298 -7.6136 1.4752) ; N1 - #( 8.6945 -8.7046 -0.2857) ; N3 - #( 8.6943 -7.6514 0.6066) ; C2 - #( 7.7426 -9.6987 -0.3801) ; C4 - #( 6.6642 -9.5742 0.5722) ; C5 - #( 6.6391 -8.5592 1.4526) ; C6 - rU - #( 9.5840 -6.8186 0.6136) ; O2 - #( 7.8505 -10.5925 -1.2223) ; O4 - #( 9.4601 -8.7514 -0.9277) ; H3 - #( 5.9281 -10.2509 0.5782) ; H5 - #( 5.8831 -8.4931 2.1028) ; H6 - )) - -(define rU03 - (nuc-const - #( -0.4993 0.0476 0.8651 ; dgf-base-tfo - 0.8078 -0.3353 0.4847 - 0.3132 0.9409 0.1290 - 6.2989 -5.2303 -3.8577) - #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo - 0.0649 0.4366 -0.8973 - 0.5521 -0.7648 -0.3322 - 1.6833 6.8060 -7.0011) - #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo - -0.4628 -0.6450 -0.6082 - 0.8168 -0.0436 -0.5753 - -6.8179 -3.9778 -5.9887) - #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo - 0.8103 -0.5790 0.0906 - -0.0255 -0.1894 -0.9816 - 6.1203 -7.1051 3.1984) - #( 2.6760 -8.4960 3.2880) ; P - #( 1.4950 -7.6230 3.4770) ; O1P - #( 2.9490 -9.4640 4.3740) ; O2P - #( 3.9730 -7.5950 3.0340) ; O5* - #( 3.9938 -6.7042 1.9023) ; C5* - #( 3.2332 -5.9343 2.0319) ; H5* - #( 3.9666 -7.2863 0.9812) ; H5** - #( 5.3098 -5.9546 1.8564) ; C4* - #( 5.3863 -5.3702 0.9395) ; H4* - #( 5.3851 -5.0642 3.0076) ; O4* - #( 6.7315 -4.9724 3.4462) ; C1* - #( 7.0033 -3.9202 3.3619) ; H1* - #( 7.5997 -5.8018 2.4948) ; C2* - #( 8.3627 -6.3254 3.0707) ; H2** - #( 8.0410 -4.9501 1.4724) ; O2* - #( 8.2781 -4.0644 1.7570) ; H2* - #( 6.5701 -6.8129 1.9714) ; C3* - #( 6.4186 -7.5809 2.7299) ; H3* - #( 6.9357 -7.3841 0.7235) ; O3* - #( 6.8024 -5.4718 4.8475) ; N1 - #( 7.9218 -5.5700 6.8877) ; N3 - #( 7.8908 -5.0886 5.5944) ; C2 - #( 6.9789 -6.3827 7.4823) ; C4 - #( 5.8742 -6.7319 6.6202) ; C5 - #( 5.8182 -6.2769 5.3570) ; C6 - rU - #( 8.7747 -4.3728 5.1568) ; O2 - #( 7.1154 -6.7509 8.6509) ; O4 - #( 8.7055 -5.3037 7.4491) ; H3 - #( 5.1416 -7.3178 6.9665) ; H5 - #( 5.0441 -6.5310 4.7784) ; H6 - )) - -(define rU04 - (nuc-const - #( -0.5669 -0.8012 0.1918 ; dgf-base-tfo - -0.8129 0.5817 0.0273 - -0.1334 -0.1404 -0.9811 - -0.3279 8.3874 0.3355) - #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo - 0.0649 0.4366 -0.8973 - 0.5521 -0.7648 -0.3322 - 1.6833 6.8060 -7.0011) - #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo - -0.4628 -0.6450 -0.6082 - 0.8168 -0.0436 -0.5753 - -6.8179 -3.9778 -5.9887) - #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo - 0.8103 -0.5790 0.0906 - -0.0255 -0.1894 -0.9816 - 6.1203 -7.1051 3.1984) - #( 2.6760 -8.4960 3.2880) ; P - #( 1.4950 -7.6230 3.4770) ; O1P - #( 2.9490 -9.4640 4.3740) ; O2P - #( 3.9730 -7.5950 3.0340) ; O5* - #( 5.2416 -8.2422 2.8181) ; C5* - #( 5.2050 -8.8128 1.8901) ; H5* - #( 5.5368 -8.7738 3.7227) ; H5** - #( 6.3232 -7.2037 2.6002) ; C4* - #( 7.3048 -7.6757 2.5577) ; H4* - #( 6.0635 -6.5092 1.3456) ; O4* - #( 6.4697 -5.1547 1.4629) ; C1* - #( 7.2354 -5.0043 0.7018) ; H1* - #( 7.0856 -4.9610 2.8521) ; C2* - #( 6.7777 -3.9935 3.2487) ; H2** - #( 8.4627 -5.1992 2.7423) ; O2* - #( 8.8693 -4.8638 1.9399) ; H2* - #( 6.3877 -6.0809 3.6362) ; C3* - #( 5.3770 -5.7562 3.8834) ; H3* - #( 7.1024 -6.4754 4.7985) ; O3* - #( 5.2764 -4.2883 1.2538) ; N1 - #( 3.8961 -3.0896 -0.1893) ; N3 - #( 5.0095 -3.8907 -0.0346) ; C2 - #( 3.0480 -2.6632 0.8116) ; C4 - #( 3.4093 -3.1310 2.1292) ; C5 - #( 4.4878 -3.9124 2.3088) ; C6 - rU - #( 5.7005 -4.2164 -0.9842) ; O2 - #( 2.0800 -1.9458 0.5503) ; O4 - #( 3.6834 -2.7882 -1.1190) ; H3 - #( 2.8508 -2.8721 2.9172) ; H5 - #( 4.7188 -4.2247 3.2295) ; H6 - )) - -(define rU05 - (nuc-const - #( -0.6298 0.0246 0.7763 ; dgf-base-tfo - -0.5226 -0.7529 -0.4001 - 0.5746 -0.6577 0.4870 - -0.0208 -3.4598 -9.6882) - #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo - 0.0649 0.4366 -0.8973 - 0.5521 -0.7648 -0.3322 - 1.6833 6.8060 -7.0011) - #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo - -0.4628 -0.6450 -0.6082 - 0.8168 -0.0436 -0.5753 - -6.8179 -3.9778 -5.9887) - #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo - 0.8103 -0.5790 0.0906 - -0.0255 -0.1894 -0.9816 - 6.1203 -7.1051 3.1984) - #( 2.6760 -8.4960 3.2880) ; P - #( 1.4950 -7.6230 3.4770) ; O1P - #( 2.9490 -9.4640 4.3740) ; O2P - #( 3.9730 -7.5950 3.0340) ; O5* - #( 4.3825 -6.6585 4.0489) ; C5* - #( 4.6841 -7.2019 4.9443) ; H5* - #( 3.6189 -5.8889 4.1625) ; H5** - #( 5.6255 -5.9175 3.5998) ; C4* - #( 5.8732 -5.1228 4.3034) ; H4* - #( 6.7337 -6.8605 3.5222) ; O4* - #( 7.5932 -6.4923 2.4548) ; C1* - #( 8.5661 -6.2983 2.9064) ; H1* - #( 7.0527 -5.2012 1.8322) ; C2* - #( 7.1627 -5.2525 0.7490) ; H2** - #( 7.6666 -4.1249 2.4880) ; O2* - #( 8.5944 -4.2543 2.6981) ; H2* - #( 5.5661 -5.3029 2.2009) ; C3* - #( 5.0841 -6.0018 1.5172) ; H3* - #( 4.9062 -4.0452 2.2042) ; O3* - #( 7.6298 -7.6136 1.4752) ; N1 - #( 8.5977 -9.5977 0.7329) ; N3 - #( 8.5951 -8.5745 1.6594) ; C2 - #( 7.7372 -9.7371 -0.3364) ; C4 - #( 6.7596 -8.6801 -0.4476) ; C5 - #( 6.7338 -7.6721 0.4408) ; C6 - rU - #( 9.3993 -8.5377 2.5743) ; O2 - #( 7.8374 -10.6990 -1.1008) ; O4 - #( 9.2924 -10.3081 0.8477) ; H3 - #( 6.0932 -8.6982 -1.1929) ; H5 - #( 6.0481 -6.9515 0.3446) ; H6 - )) - -(define rU06 - (nuc-const - #( -0.9837 0.0476 -0.1733 ; dgf-base-tfo - -0.1792 -0.3353 0.9249 - -0.0141 0.9409 0.3384 - 5.7793 -5.2303 4.5997) - #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo - 0.0649 0.4366 -0.8973 - 0.5521 -0.7648 -0.3322 - 1.6833 6.8060 -7.0011) - #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo - -0.4628 -0.6450 -0.6082 - 0.8168 -0.0436 -0.5753 - -6.8179 -3.9778 -5.9887) - #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo - 0.8103 -0.5790 0.0906 - -0.0255 -0.1894 -0.9816 - 6.1203 -7.1051 3.1984) - #( 2.6760 -8.4960 3.2880) ; P - #( 1.4950 -7.6230 3.4770) ; O1P - #( 2.9490 -9.4640 4.3740) ; O2P - #( 3.9730 -7.5950 3.0340) ; O5* - #( 3.9938 -6.7042 1.9023) ; C5* - #( 3.2332 -5.9343 2.0319) ; H5* - #( 3.9666 -7.2863 0.9812) ; H5** - #( 5.3098 -5.9546 1.8564) ; C4* - #( 5.3863 -5.3702 0.9395) ; H4* - #( 5.3851 -5.0642 3.0076) ; O4* - #( 6.7315 -4.9724 3.4462) ; C1* - #( 7.0033 -3.9202 3.3619) ; H1* - #( 7.5997 -5.8018 2.4948) ; C2* - #( 8.3627 -6.3254 3.0707) ; H2** - #( 8.0410 -4.9501 1.4724) ; O2* - #( 8.2781 -4.0644 1.7570) ; H2* - #( 6.5701 -6.8129 1.9714) ; C3* - #( 6.4186 -7.5809 2.7299) ; H3* - #( 6.9357 -7.3841 0.7235) ; O3* - #( 6.8024 -5.4718 4.8475) ; N1 - #( 6.6920 -5.0495 7.1354) ; N3 - #( 6.6201 -4.5500 5.8506) ; C2 - #( 6.9254 -6.3614 7.4926) ; C4 - #( 7.1046 -7.2543 6.3718) ; C5 - #( 7.0391 -6.7951 5.1106) ; C6 - rU - #( 6.4083 -3.3696 5.6340) ; O2 - #( 6.9679 -6.6901 8.6800) ; O4 - #( 6.5626 -4.3957 7.8812) ; H3 - #( 7.2781 -8.2254 6.5350) ; H5 - #( 7.1657 -7.4312 4.3503) ; H6 - )) - -(define rU07 - (nuc-const - #( -0.9434 0.3172 0.0971 ; dgf-base-tfo - 0.2294 0.4125 0.8816 - 0.2396 0.8539 -0.4619 - 8.3625 -52.7147 1.3745) - #( 0.2765 -0.1121 -0.9545 ; P-O3*-275-tfo - -0.8297 0.4733 -0.2959 - 0.4850 0.8737 0.0379 - -14.7774 -45.2464 21.9088) - #( 0.1063 -0.6334 -0.7665 ; P-O3*-180-tfo - -0.5932 -0.6591 0.4624 - -0.7980 0.4055 -0.4458 - 43.7634 4.3296 28.4890) - #( 0.7136 -0.5032 -0.4873 ; P-O3*-60-tfo - 0.6803 0.3317 0.6536 - -0.1673 -0.7979 0.5791 - -17.1858 41.4390 -27.0751) - #( 21.3880 15.0780 45.5770) ; P - #( 21.9980 14.5500 46.8210) ; O1P - #( 21.1450 14.0270 44.5420) ; O2P - #( 22.1250 16.3600 44.9460) ; O5* - #( 21.5037 16.8594 43.7323) ; C5* - #( 20.8147 17.6663 43.9823) ; H5* - #( 21.1086 16.0230 43.1557) ; H5** - #( 22.5654 17.4874 42.8616) ; C4* - #( 22.1584 17.7243 41.8785) ; H4* - #( 23.0557 18.6826 43.4751) ; O4* - #( 24.4788 18.6151 43.6455) ; C1* - #( 24.9355 19.0840 42.7739) ; H1* - #( 24.7958 17.1427 43.6474) ; C2* - #( 24.5652 16.7400 44.6336) ; H2** - #( 26.1041 16.8773 43.2455) ; O2* - #( 26.7516 17.5328 43.5149) ; H2* - #( 23.8109 16.5979 42.6377) ; C3* - #( 23.5756 15.5686 42.9084) ; H3* - #( 24.2890 16.7447 41.2729) ; O3* - #( 24.9420 19.2174 44.8923) ; N1 - #( 25.2655 20.5636 44.8883) ; N3 - #( 25.1663 21.2219 43.8561) ; C2 - #( 25.6911 21.1219 46.0494) ; C4 - #( 25.8051 20.4068 47.2048) ; C5 - #( 26.2093 20.9962 48.2534) ; C6 - rU - #( 25.4692 19.0221 47.2053) ; O2 - #( 25.0502 18.4827 46.0370) ; O4 - #( 25.9599 22.1772 46.0966) ; H3 - #( 25.5545 18.4409 48.1234) ; H5 - #( 24.7854 17.4265 45.9883) ; H6 - )) - -(define rU08 - (nuc-const - #( -0.0080 -0.7928 0.6094 ; dgf-base-tfo - -0.7512 0.4071 0.5197 - -0.6601 -0.4536 -0.5988 - 44.1482 30.7036 2.1088) - #( 0.2765 -0.1121 -0.9545 ; P-O3*-275-tfo - -0.8297 0.4733 -0.2959 - 0.4850 0.8737 0.0379 - -14.7774 -45.2464 21.9088) - #( 0.1063 -0.6334 -0.7665 ; P-O3*-180-tfo - -0.5932 -0.6591 0.4624 - -0.7980 0.4055 -0.4458 - 43.7634 4.3296 28.4890) - #( 0.7136 -0.5032 -0.4873 ; P-O3*-60-tfo - 0.6803 0.3317 0.6536 - -0.1673 -0.7979 0.5791 - -17.1858 41.4390 -27.0751) - #( 21.3880 15.0780 45.5770) ; P - #( 21.9980 14.5500 46.8210) ; O1P - #( 21.1450 14.0270 44.5420) ; O2P - #( 22.1250 16.3600 44.9460) ; O5* - #( 23.5096 16.1227 44.5783) ; C5* - #( 23.5649 15.8588 43.5222) ; H5* - #( 23.9621 15.4341 45.2919) ; H5** - #( 24.2805 17.4138 44.7151) ; C4* - #( 25.3492 17.2309 44.6030) ; H4* - #( 23.8497 18.3471 43.7208) ; O4* - #( 23.4090 19.5681 44.3321) ; C1* - #( 24.2595 20.2496 44.3524) ; H1* - #( 23.0418 19.1813 45.7407) ; C2* - #( 22.0532 18.7224 45.7273) ; H2** - #( 23.1307 20.2521 46.6291) ; O2* - #( 22.8888 21.1051 46.2611) ; H2* - #( 24.0799 18.1326 46.0700) ; C3* - #( 23.6490 17.4370 46.7900) ; H3* - #( 25.3329 18.7227 46.5109) ; O3* - #( 22.2515 20.1624 43.6698) ; N1 - #( 22.4760 21.0609 42.6406) ; N3 - #( 23.6229 21.3462 42.3061) ; C2 - #( 21.3986 21.6081 42.0236) ; C4 - #( 20.1189 21.3012 42.3804) ; C5 - #( 19.1599 21.8516 41.7578) ; C6 - rU - #( 19.8919 20.3745 43.4387) ; O2 - #( 20.9790 19.8423 44.0440) ; O4 - #( 21.5235 22.3222 41.2097) ; H3 - #( 18.8732 20.1200 43.7312) ; H5 - #( 20.8545 19.1313 44.8608) ; H6 - )) - -(define rU09 - (nuc-const - #( -0.0317 0.1374 0.9900 ; dgf-base-tfo - -0.3422 -0.9321 0.1184 - 0.9391 -0.3351 0.0765 - -32.1929 25.8198 -28.5088) - #( 0.2765 -0.1121 -0.9545 ; P-O3*-275-tfo - -0.8297 0.4733 -0.2959 - 0.4850 0.8737 0.0379 - -14.7774 -45.2464 21.9088) - #( 0.1063 -0.6334 -0.7665 ; P-O3*-180-tfo - -0.5932 -0.6591 0.4624 - -0.7980 0.4055 -0.4458 - 43.7634 4.3296 28.4890) - #( 0.7136 -0.5032 -0.4873 ; P-O3*-60-tfo - 0.6803 0.3317 0.6536 - -0.1673 -0.7979 0.5791 - -17.1858 41.4390 -27.0751) - #( 21.3880 15.0780 45.5770) ; P - #( 21.9980 14.5500 46.8210) ; O1P - #( 21.1450 14.0270 44.5420) ; O2P - #( 22.1250 16.3600 44.9460) ; O5* - #( 21.5037 16.8594 43.7323) ; C5* - #( 20.8147 17.6663 43.9823) ; H5* - #( 21.1086 16.0230 43.1557) ; H5** - #( 22.5654 17.4874 42.8616) ; C4* - #( 23.0565 18.3036 43.3915) ; H4* - #( 23.5375 16.5054 42.4925) ; O4* - #( 23.6574 16.4257 41.0649) ; C1* - #( 24.4701 17.0882 40.7671) ; H1* - #( 22.3525 16.9643 40.5396) ; C2* - #( 21.5993 16.1799 40.6133) ; H2** - #( 22.4693 17.4849 39.2515) ; O2* - #( 23.0899 17.0235 38.6827) ; H2* - #( 22.0341 18.0633 41.5279) ; C3* - #( 20.9509 18.1709 41.5846) ; H3* - #( 22.7249 19.3020 41.2100) ; O3* - #( 23.8580 15.0648 40.5757) ; N1 - #( 25.1556 14.5982 40.4523) ; N3 - #( 26.1047 15.3210 40.7448) ; C2 - #( 25.3391 13.3315 40.0020) ; C4 - #( 24.2974 12.5148 39.6749) ; C5 - #( 24.5450 11.3410 39.2610) ; C6 - rU - #( 22.9633 12.9979 39.8053) ; O2 - #( 22.8009 14.2648 40.2524) ; O4 - #( 26.3414 12.9194 39.8855) ; H3 - #( 22.1227 12.3533 39.5486) ; H5 - #( 21.7989 14.6788 40.3650) ; H6 - )) - -(define rU10 - (nuc-const - #( -0.9674 0.1021 -0.2318 ; dgf-base-tfo - -0.2514 -0.2766 0.9275 - 0.0306 0.9555 0.2933 - 27.8571 -42.1305 -24.4563) - #( 0.2765 -0.1121 -0.9545 ; P-O3*-275-tfo - -0.8297 0.4733 -0.2959 - 0.4850 0.8737 0.0379 - -14.7774 -45.2464 21.9088) - #( 0.1063 -0.6334 -0.7665 ; P-O3*-180-tfo - -0.5932 -0.6591 0.4624 - -0.7980 0.4055 -0.4458 - 43.7634 4.3296 28.4890) - #( 0.7136 -0.5032 -0.4873 ; P-O3*-60-tfo - 0.6803 0.3317 0.6536 - -0.1673 -0.7979 0.5791 - -17.1858 41.4390 -27.0751) - #( 21.3880 15.0780 45.5770) ; P - #( 21.9980 14.5500 46.8210) ; O1P - #( 21.1450 14.0270 44.5420) ; O2P - #( 22.1250 16.3600 44.9460) ; O5* - #( 23.5096 16.1227 44.5783) ; C5* - #( 23.5649 15.8588 43.5222) ; H5* - #( 23.9621 15.4341 45.2919) ; H5** - #( 24.2805 17.4138 44.7151) ; C4* - #( 23.8509 18.1819 44.0720) ; H4* - #( 24.2506 17.8583 46.0741) ; O4* - #( 25.5830 18.0320 46.5775) ; C1* - #( 25.8569 19.0761 46.4256) ; H1* - #( 26.4410 17.1555 45.7033) ; C2* - #( 26.3459 16.1253 46.0462) ; H2** - #( 27.7649 17.5888 45.6478) ; O2* - #( 28.1004 17.9719 46.4616) ; H2* - #( 25.7796 17.2997 44.3513) ; C3* - #( 25.9478 16.3824 43.7871) ; H3* - #( 26.2154 18.4984 43.6541) ; O3* - #( 25.7321 17.6281 47.9726) ; N1 - #( 25.5136 18.5779 48.9560) ; N3 - #( 25.2079 19.7276 48.6503) ; C2 - #( 25.6482 18.1987 50.2518) ; C4 - #( 25.9847 16.9266 50.6092) ; C5 - #( 26.0918 16.6439 51.8416) ; C6 - rU - #( 26.2067 15.9515 49.5943) ; O2 - #( 26.0713 16.3497 48.3080) ; O4 - #( 25.4890 18.9105 51.0618) ; H3 - #( 26.4742 14.9310 49.8682) ; H5 - #( 26.2346 15.6394 47.4975) ; H6 - )) - -(define rUs - (list rU01 rU02 rU03 rU04 rU05 rU06 rU07 rU08 rU09 rU10)) - -(define rG* - (nuc-const - #( -0.2067 -0.0264 0.9780 ; dgf-base-tfo - 0.9770 -0.0586 0.2049 - 0.0519 0.9979 0.0379 - 1.0331 -46.8078 -36.4742) - #( -0.8644 -0.4956 -0.0851 ; P-O3*-275-tfo - -0.0427 0.2409 -0.9696 - 0.5010 -0.8345 -0.2294 - 4.0167 54.5377 12.4779) - #( 0.3706 -0.6167 0.6945 ; P-O3*-180-tfo - -0.2867 -0.7872 -0.5460 - 0.8834 0.0032 -0.4686 - -52.9020 18.6313 -0.6709) - #( 0.4155 0.9025 -0.1137 ; P-O3*-60-tfo - 0.9040 -0.4236 -0.0582 - -0.1007 -0.0786 -0.9918 - -7.6624 -25.2080 49.5181) - #( 31.3810 0.1400 47.5810) ; P - #( 29.9860 0.6630 47.6290) ; O1P - #( 31.7210 -0.6460 48.8090) ; O2P - #( 32.4940 1.2540 47.2740) ; O5* - #( 32.1610 2.2370 46.2560) ; C5* - #( 31.2986 2.8190 46.5812) ; H5* - #( 32.0980 1.7468 45.2845) ; H5** - #( 33.3476 3.1959 46.1947) ; C4* - #( 33.2668 3.8958 45.3630) ; H4* - #( 33.3799 3.9183 47.4216) ; O4* - #( 34.6515 3.7222 48.0398) ; C1* - #( 35.2947 4.5412 47.7180) ; H1* - #( 35.1756 2.4228 47.4827) ; C2* - #( 34.6778 1.5937 47.9856) ; H2** - #( 36.5631 2.2672 47.4798) ; O2* - #( 37.0163 2.6579 48.2305) ; H2* - #( 34.6953 2.5043 46.0448) ; C3* - #( 34.5444 1.4917 45.6706) ; H3* - #( 35.6679 3.3009 45.3487) ; O3* - #( 37.4804 4.0914 52.2559) ; N1 - #( 36.9670 4.1312 49.9281) ; N3 - #( 37.8045 4.2519 50.9550) ; C2 - #( 35.7171 3.8264 50.3222) ; C4 - #( 35.2668 3.6420 51.6115) ; C5 - #( 36.2037 3.7829 52.6706) ; C6 - rG - #( 39.0869 4.5552 50.7092) ; N2 - #( 33.9075 3.3338 51.6102) ; N7 - #( 34.6126 3.6358 49.5108) ; N9 - #( 33.5805 3.3442 50.3425) ; C8 - #( 35.9958 3.6512 53.8724) ; O6 - #( 38.2106 4.2053 52.9295) ; H1 - #( 39.8218 4.6863 51.3896) ; H21 - #( 39.3420 4.6857 49.7407) ; H22 - #( 32.5194 3.1070 50.2664) ; H8 - )) - -(define rU* - (nuc-const - #( -0.0109 0.5907 0.8068 ; dgf-base-tfo - 0.2217 -0.7853 0.5780 - 0.9751 0.1852 -0.1224 - -1.4225 -11.0956 -2.5217) - #( -0.8313 -0.4738 -0.2906 ; P-O3*-275-tfo - 0.0649 0.4366 -0.8973 - 0.5521 -0.7648 -0.3322 - 1.6833 6.8060 -7.0011) - #( 0.3445 -0.7630 0.5470 ; P-O3*-180-tfo - -0.4628 -0.6450 -0.6082 - 0.8168 -0.0436 -0.5753 - -6.8179 -3.9778 -5.9887) - #( 0.5855 0.7931 -0.1682 ; P-O3*-60-tfo - 0.8103 -0.5790 0.0906 - -0.0255 -0.1894 -0.9816 - 6.1203 -7.1051 3.1984) - #( 2.6760 -8.4960 3.2880) ; P - #( 1.4950 -7.6230 3.4770) ; O1P - #( 2.9490 -9.4640 4.3740) ; O2P - #( 3.9730 -7.5950 3.0340) ; O5* - #( 5.2430 -8.2420 2.8260) ; C5* - #( 5.1974 -8.8497 1.9223) ; H5* - #( 5.5548 -8.7348 3.7469) ; H5** - #( 6.3140 -7.2060 2.5510) ; C4* - #( 5.8744 -6.2116 2.4731) ; H4* - #( 7.2798 -7.2260 3.6420) ; O4* - #( 8.5733 -6.9410 3.1329) ; C1* - #( 8.9047 -6.0374 3.6446) ; H1* - #( 8.4429 -6.6596 1.6327) ; C2* - #( 9.2880 -7.1071 1.1096) ; H2** - #( 8.2502 -5.2799 1.4754) ; O2* - #( 8.7676 -4.7284 2.0667) ; H2* - #( 7.1642 -7.4416 1.3021) ; C3* - #( 7.4125 -8.5002 1.2260) ; H3* - #( 6.5160 -6.9772 0.1267) ; O3* - #( 9.4531 -8.1107 3.4087) ; N1 - #( 11.5931 -9.0015 3.6357) ; N3 - #( 10.8101 -7.8950 3.3748) ; C2 - #( 11.1439 -10.2744 3.9206) ; C4 - #( 9.7056 -10.4026 3.9332) ; C5 - #( 8.9192 -9.3419 3.6833) ; C6 - rU - #( 11.3013 -6.8063 3.1326) ; O2 - #( 11.9431 -11.1876 4.1375) ; O4 - #( 12.5840 -8.8673 3.6158) ; H3 - #( 9.2891 -11.2898 4.1313) ; H5 - #( 7.9263 -9.4537 3.6977) ; H6 - )) - - - -; -- PARTIAL INSTANTIATIONS --------------------------------------------------- - -(define (make-var id tfo nuc) - (vector id tfo nuc)) - -(define (var-id var) (vector-ref var 0)) -(define (var-id-set! var val) (vector-set! var 0 val)) -(define (var-tfo var) (vector-ref var 1)) -(define (var-tfo-set! var val) (vector-set! var 1 val)) -(define (var-nuc var) (vector-ref var 2)) -(define (var-nuc-set! var val) (vector-set! var 2 val)) - -(define (atom-pos atom var) - (tfo-apply (var-tfo var) (atom (var-nuc var)))) - -(define (get-var id lst) - (let ((v (car lst))) - (if (= id (var-id v)) - v - (get-var id (cdr lst))))) - -(define (make-relative-nuc tfo n) - (cond ((rA? n) - (make-rA - (nuc-dgf-base-tfo n) - (nuc-P-O3*-275-tfo n) - (nuc-P-O3*-180-tfo n) - (nuc-P-O3*-60-tfo n) - (tfo-apply tfo (nuc-P n)) - (tfo-apply tfo (nuc-O1P n)) - (tfo-apply tfo (nuc-O2P n)) - (tfo-apply tfo (nuc-O5* n)) - (tfo-apply tfo (nuc-C5* n)) - (tfo-apply tfo (nuc-H5* n)) - (tfo-apply tfo (nuc-H5** n)) - (tfo-apply tfo (nuc-C4* n)) - (tfo-apply tfo (nuc-H4* n)) - (tfo-apply tfo (nuc-O4* n)) - (tfo-apply tfo (nuc-C1* n)) - (tfo-apply tfo (nuc-H1* n)) - (tfo-apply tfo (nuc-C2* n)) - (tfo-apply tfo (nuc-H2** n)) - (tfo-apply tfo (nuc-O2* n)) - (tfo-apply tfo (nuc-H2* n)) - (tfo-apply tfo (nuc-C3* n)) - (tfo-apply tfo (nuc-H3* n)) - (tfo-apply tfo (nuc-O3* n)) - (tfo-apply tfo (nuc-N1 n)) - (tfo-apply tfo (nuc-N3 n)) - (tfo-apply tfo (nuc-C2 n)) - (tfo-apply tfo (nuc-C4 n)) - (tfo-apply tfo (nuc-C5 n)) - (tfo-apply tfo (nuc-C6 n)) - (tfo-apply tfo (rA-N6 n)) - (tfo-apply tfo (rA-N7 n)) - (tfo-apply tfo (rA-N9 n)) - (tfo-apply tfo (rA-C8 n)) - (tfo-apply tfo (rA-H2 n)) - (tfo-apply tfo (rA-H61 n)) - (tfo-apply tfo (rA-H62 n)) - (tfo-apply tfo (rA-H8 n)))) - ((rC? n) - (make-rC - (nuc-dgf-base-tfo n) - (nuc-P-O3*-275-tfo n) - (nuc-P-O3*-180-tfo n) - (nuc-P-O3*-60-tfo n) - (tfo-apply tfo (nuc-P n)) - (tfo-apply tfo (nuc-O1P n)) - (tfo-apply tfo (nuc-O2P n)) - (tfo-apply tfo (nuc-O5* n)) - (tfo-apply tfo (nuc-C5* n)) - (tfo-apply tfo (nuc-H5* n)) - (tfo-apply tfo (nuc-H5** n)) - (tfo-apply tfo (nuc-C4* n)) - (tfo-apply tfo (nuc-H4* n)) - (tfo-apply tfo (nuc-O4* n)) - (tfo-apply tfo (nuc-C1* n)) - (tfo-apply tfo (nuc-H1* n)) - (tfo-apply tfo (nuc-C2* n)) - (tfo-apply tfo (nuc-H2** n)) - (tfo-apply tfo (nuc-O2* n)) - (tfo-apply tfo (nuc-H2* n)) - (tfo-apply tfo (nuc-C3* n)) - (tfo-apply tfo (nuc-H3* n)) - (tfo-apply tfo (nuc-O3* n)) - (tfo-apply tfo (nuc-N1 n)) - (tfo-apply tfo (nuc-N3 n)) - (tfo-apply tfo (nuc-C2 n)) - (tfo-apply tfo (nuc-C4 n)) - (tfo-apply tfo (nuc-C5 n)) - (tfo-apply tfo (nuc-C6 n)) - (tfo-apply tfo (rC-N4 n)) - (tfo-apply tfo (rC-O2 n)) - (tfo-apply tfo (rC-H41 n)) - (tfo-apply tfo (rC-H42 n)) - (tfo-apply tfo (rC-H5 n)) - (tfo-apply tfo (rC-H6 n)))) - ((rG? n) - (make-rG - (nuc-dgf-base-tfo n) - (nuc-P-O3*-275-tfo n) - (nuc-P-O3*-180-tfo n) - (nuc-P-O3*-60-tfo n) - (tfo-apply tfo (nuc-P n)) - (tfo-apply tfo (nuc-O1P n)) - (tfo-apply tfo (nuc-O2P n)) - (tfo-apply tfo (nuc-O5* n)) - (tfo-apply tfo (nuc-C5* n)) - (tfo-apply tfo (nuc-H5* n)) - (tfo-apply tfo (nuc-H5** n)) - (tfo-apply tfo (nuc-C4* n)) - (tfo-apply tfo (nuc-H4* n)) - (tfo-apply tfo (nuc-O4* n)) - (tfo-apply tfo (nuc-C1* n)) - (tfo-apply tfo (nuc-H1* n)) - (tfo-apply tfo (nuc-C2* n)) - (tfo-apply tfo (nuc-H2** n)) - (tfo-apply tfo (nuc-O2* n)) - (tfo-apply tfo (nuc-H2* n)) - (tfo-apply tfo (nuc-C3* n)) - (tfo-apply tfo (nuc-H3* n)) - (tfo-apply tfo (nuc-O3* n)) - (tfo-apply tfo (nuc-N1 n)) - (tfo-apply tfo (nuc-N3 n)) - (tfo-apply tfo (nuc-C2 n)) - (tfo-apply tfo (nuc-C4 n)) - (tfo-apply tfo (nuc-C5 n)) - (tfo-apply tfo (nuc-C6 n)) - (tfo-apply tfo (rG-N2 n)) - (tfo-apply tfo (rG-N7 n)) - (tfo-apply tfo (rG-N9 n)) - (tfo-apply tfo (rG-C8 n)) - (tfo-apply tfo (rG-O6 n)) - (tfo-apply tfo (rG-H1 n)) - (tfo-apply tfo (rG-H21 n)) - (tfo-apply tfo (rG-H22 n)) - (tfo-apply tfo (rG-H8 n)))) - (else - (make-rU - (nuc-dgf-base-tfo n) - (nuc-P-O3*-275-tfo n) - (nuc-P-O3*-180-tfo n) - (nuc-P-O3*-60-tfo n) - (tfo-apply tfo (nuc-P n)) - (tfo-apply tfo (nuc-O1P n)) - (tfo-apply tfo (nuc-O2P n)) - (tfo-apply tfo (nuc-O5* n)) - (tfo-apply tfo (nuc-C5* n)) - (tfo-apply tfo (nuc-H5* n)) - (tfo-apply tfo (nuc-H5** n)) - (tfo-apply tfo (nuc-C4* n)) - (tfo-apply tfo (nuc-H4* n)) - (tfo-apply tfo (nuc-O4* n)) - (tfo-apply tfo (nuc-C1* n)) - (tfo-apply tfo (nuc-H1* n)) - (tfo-apply tfo (nuc-C2* n)) - (tfo-apply tfo (nuc-H2** n)) - (tfo-apply tfo (nuc-O2* n)) - (tfo-apply tfo (nuc-H2* n)) - (tfo-apply tfo (nuc-C3* n)) - (tfo-apply tfo (nuc-H3* n)) - (tfo-apply tfo (nuc-O3* n)) - (tfo-apply tfo (nuc-N1 n)) - (tfo-apply tfo (nuc-N3 n)) - (tfo-apply tfo (nuc-C2 n)) - (tfo-apply tfo (nuc-C4 n)) - (tfo-apply tfo (nuc-C5 n)) - (tfo-apply tfo (nuc-C6 n)) - (tfo-apply tfo (rU-O2 n)) - (tfo-apply tfo (rU-O4 n)) - (tfo-apply tfo (rU-H3 n)) - (tfo-apply tfo (rU-H5 n)) - (tfo-apply tfo (rU-H6 n)))))) - -; -- SEARCH ------------------------------------------------------------------- - -; Sequential backtracking algorithm - -(define (search partial-inst domains constraint?) - (if (null? domains) - (list partial-inst) - (let ((remaining-domains (cdr domains))) - - (define (try-assignments lst) - (if (null? lst) - '() - (let ((var (car lst))) - (if (constraint? var partial-inst) - (let* ((subsols1 - (search - (cons var partial-inst) - remaining-domains - constraint?)) - (subsols2 - (try-assignments (cdr lst)))) - (append subsols1 subsols2)) - (try-assignments (cdr lst)))))) - - (try-assignments ((car domains) partial-inst))))) - -; -- DOMAINS ------------------------------------------------------------------ - -; Primary structure: strand A CUGCCACGUCUG, strand B CAGACGUGGCAG -; -; Secondary structure: strand A CUGCCACGUCUG -; |||||||||||| -; GACGGUGCAGAC strand B -; -; Tertiary structure: -; -; 5' end of strand A C1----G12 3' end of strand B -; U2-------A11 -; G3-------C10 -; C4-----G9 -; C5---G8 -; A6 -; G6-C7 -; C5----G8 -; A4-------U9 -; G3--------C10 -; A2-------U11 -; 5' end of strand B C1----G12 3' end of strand A -; -; "helix", "stacked" and "connected" describe the spatial relationship -; between two consecutive nucleotides. E.g. the nucleotides C1 and U2 -; from the strand A. -; -; "wc" (stands for Watson-Crick and is a type of base-pairing), -; and "wc-dumas" describe the spatial relationship between -; nucleotides from two chains that are growing in opposite directions. -; E.g. the nucleotides C1 from strand A and G12 from strand B. - -; Dynamic Domains - -; Given, -; "ref" a nucleotide which is already positioned, -; "nuc" the nucleotide to be placed, -; and "tfo" a transformation matrix which expresses the desired -; relationship between "ref" and "nuc", -; the function "dgf-base" computes the transformation matrix that -; places the nucleotide "nuc" in the given relationship to "ref". - -(define (dgf-base tfo ref nuc) - (let* ((ref-nuc (var-nuc ref)) - (align - (tfo-inv-ortho - (cond ((rA? ref-nuc) - (tfo-align (atom-pos nuc-C1* ref) - (atom-pos rA-N9 ref) - (atom-pos nuc-C4 ref))) - ((rC? ref-nuc) - (tfo-align (atom-pos nuc-C1* ref) - (atom-pos nuc-N1 ref) - (atom-pos nuc-C2 ref))) - ((rG? ref-nuc) - (tfo-align (atom-pos nuc-C1* ref) - (atom-pos rG-N9 ref) - (atom-pos nuc-C4 ref))) - (else - (tfo-align (atom-pos nuc-C1* ref) - (atom-pos nuc-N1 ref) - (atom-pos nuc-C2 ref))))))) - (tfo-combine (nuc-dgf-base-tfo nuc) - (tfo-combine tfo align)))) - -; Placement of first nucleotide. - -(define (reference nuc i) - (lambda (partial-inst) - (list (make-var i tfo-id nuc)))) - -; The transformation matrix for wc is from: -; -; Chandrasekaran R. et al (1989) A Re-Examination of the Crystal -; Structure of A-DNA Using Fiber Diffraction Data. J. Biomol. -; Struct. & Dynamics 6(6):1189-1202. - -(define wc-tfo - (FLOATvector-const - -1.0000 0.0028 -0.0019 - 0.0028 0.3468 -0.9379 - -0.0019 -0.9379 -0.3468 - -0.0080 6.0730 8.7208)) - -(define (wc nuc i j) - (lambda (partial-inst) - (let* ((ref (get-var j partial-inst)) - (tfo (dgf-base wc-tfo ref nuc))) - (list (make-var i tfo nuc))))) - -(define wc-Dumas-tfo - (FLOATvector-const - -0.9737 -0.1834 0.1352 - -0.1779 0.2417 -0.9539 - 0.1422 -0.9529 -0.2679 - 0.4837 6.2649 8.0285)) - -(define (wc-Dumas nuc i j) - (lambda (partial-inst) - (let* ((ref (get-var j partial-inst)) - (tfo (dgf-base wc-Dumas-tfo ref nuc))) - (list (make-var i tfo nuc))))) - -(define helix5*-tfo - (FLOATvector-const - 0.9886 -0.0961 0.1156 - 0.1424 0.8452 -0.5152 - -0.0482 0.5258 0.8492 - -3.8737 0.5480 3.8024)) - -(define (helix5* nuc i j) - (lambda (partial-inst) - (let* ((ref (get-var j partial-inst)) - (tfo (dgf-base helix5*-tfo ref nuc))) - (list (make-var i tfo nuc))))) - -(define helix3*-tfo - (FLOATvector-const - 0.9886 0.1424 -0.0482 - -0.0961 0.8452 0.5258 - 0.1156 -0.5152 0.8492 - 3.4426 2.0474 -3.7042)) - -(define (helix3* nuc i j) - (lambda (partial-inst) - (let* ((ref (get-var j partial-inst)) - (tfo (dgf-base helix3*-tfo ref nuc))) - (list (make-var i tfo nuc))))) - -(define G37-A38-tfo - (FLOATvector-const - 0.9991 0.0164 -0.0387 - -0.0375 0.7616 -0.6470 - 0.0189 0.6478 0.7615 - -3.3018 0.9975 2.5585)) - -(define (G37-A38 nuc i j) - (lambda (partial-inst) - (let* ((ref (get-var j partial-inst)) - (tfo (dgf-base G37-A38-tfo ref nuc))) - (make-var i tfo nuc)))) - -(define (stacked5* nuc i j) - (lambda (partial-inst) - (cons ((G37-A38 nuc i j) partial-inst) - ((helix5* nuc i j) partial-inst)))) - -(define A38-G37-tfo - (FLOATvector-const - 0.9991 -0.0375 0.0189 - 0.0164 0.7616 0.6478 - -0.0387 -0.6470 0.7615 - 3.3819 0.7718 -2.5321)) - -(define (A38-G37 nuc i j) - (lambda (partial-inst) - (let* ((ref (get-var j partial-inst)) - (tfo (dgf-base A38-G37-tfo ref nuc))) - (make-var i tfo nuc)))) - -(define (stacked3* nuc i j) - (lambda (partial-inst) - (cons ((A38-G37 nuc i j) partial-inst) - ((helix3* nuc i j) partial-inst)))) - -(define (P-O3* nucs i j) - (lambda (partial-inst) - (let* ((ref (get-var j partial-inst)) - (align - (tfo-inv-ortho - (tfo-align (atom-pos nuc-O3* ref) - (atom-pos nuc-C3* ref) - (atom-pos nuc-C4* ref))))) - (let loop ((lst nucs) (domains '())) - (if (null? lst) - domains - (let ((nuc (car lst))) - (let ((tfo-60 (tfo-combine (nuc-P-O3*-60-tfo nuc) align)) - (tfo-180 (tfo-combine (nuc-P-O3*-180-tfo nuc) align)) - (tfo-275 (tfo-combine (nuc-P-O3*-275-tfo nuc) align))) - (loop (cdr lst) - (cons (make-var i tfo-60 nuc) - (cons (make-var i tfo-180 nuc) - (cons (make-var i tfo-275 nuc) domains))))))))))) - -; -- PROBLEM STATEMENT -------------------------------------------------------- - -; Define anticodon problem -- Science 253:1255 Figure 3a, 3b and 3c - -(define anticodon-domains - (list - (reference rC 27 ) - (helix5* rC 28 27) - (helix5* rA 29 28) - (helix5* rG 30 29) - (helix5* rA 31 30) - (wc rU 39 31) - (helix5* rC 40 39) - (helix5* rU 41 40) - (helix5* rG 42 41) - (helix5* rG 43 42) - (stacked3* rA 38 39) - (stacked3* rG 37 38) - (stacked3* rA 36 37) - (stacked3* rA 35 36) - (stacked3* rG 34 35);<-. Distance - (P-O3* rCs 32 31); | Constraint - (P-O3* rUs 33 32);<-' 3.0 Angstroms - )) - -; Anticodon constraint - -(define (anticodon-constraint? v partial-inst) - (if (= (var-id v) 33) - (let ((p (atom-pos nuc-P (get-var 34 partial-inst))) ; P in nucleotide 34 - (o3* (atom-pos nuc-O3* v))) ; O3' in nucl. 33 - (FLOAT<= (pt-dist p o3*) 3.0)) ; check distance - #t)) - -(define (anticodon) - (search '() anticodon-domains anticodon-constraint?)) - -; Define pseudoknot problem -- Science 253:1255 Figure 4a and 4b - -(define pseudoknot-domains - (list - (reference rA 23 ) - (wc-Dumas rU 8 23) - (helix3* rG 22 23) - (wc-Dumas rC 9 22) - (helix3* rG 21 22) - (wc-Dumas rC 10 21) - (helix3* rC 20 21) - (wc-Dumas rG 11 20) - (helix3* rU* 19 20);<-. - (wc-Dumas rA 12 19); | Distance -; ; | Constraint -; Helix 1 ; | 4.0 Angstroms - (helix3* rC 3 19); | - (wc-Dumas rG 13 3); | - (helix3* rC 2 3); | - (wc-Dumas rG 14 2); | - (helix3* rC 1 2); | - (wc-Dumas rG* 15 1); | -; ; | -; L2 LOOP ; | - (P-O3* rUs 16 15); | - (P-O3* rCs 17 16); | - (P-O3* rAs 18 17);<-' -; -; L1 LOOP - (helix3* rU 7 8);<-. - (P-O3* rCs 4 3); | Constraint - (stacked5* rU 5 4); | 4.5 Angstroms - (stacked5* rC 6 5);<-' - )) - -; Pseudoknot constraint - -(define (pseudoknot-constraint? v partial-inst) - (case (var-id v) - ((18) - (let ((p (atom-pos nuc-P (get-var 19 partial-inst))) - (o3* (atom-pos nuc-O3* v))) - (FLOAT<= (pt-dist p o3*) 4.0))) - ((6) - (let ((p (atom-pos nuc-P (get-var 7 partial-inst))) - (o3* (atom-pos nuc-O3* v))) - (FLOAT<= (pt-dist p o3*) 4.5))) - (else - #t))) - -(define (pseudoknot) - (search '() pseudoknot-domains pseudoknot-constraint?)) - -; -- TESTING ----------------------------------------------------------------- - -(define (list-of-atoms n) - (append (list-of-common-atoms n) - (list-of-specific-atoms n))) - -(define (list-of-common-atoms n) - (list - (nuc-P n) - (nuc-O1P n) - (nuc-O2P n) - (nuc-O5* n) - (nuc-C5* n) - (nuc-H5* n) - (nuc-H5** n) - (nuc-C4* n) - (nuc-H4* n) - (nuc-O4* n) - (nuc-C1* n) - (nuc-H1* n) - (nuc-C2* n) - (nuc-H2** n) - (nuc-O2* n) - (nuc-H2* n) - (nuc-C3* n) - (nuc-H3* n) - (nuc-O3* n) - (nuc-N1 n) - (nuc-N3 n) - (nuc-C2 n) - (nuc-C4 n) - (nuc-C5 n) - (nuc-C6 n))) - -(define (list-of-specific-atoms n) - (cond ((rA? n) - (list - (rA-N6 n) - (rA-N7 n) - (rA-N9 n) - (rA-C8 n) - (rA-H2 n) - (rA-H61 n) - (rA-H62 n) - (rA-H8 n))) - ((rC? n) - (list - (rC-N4 n) - (rC-O2 n) - (rC-H41 n) - (rC-H42 n) - (rC-H5 n) - (rC-H6 n))) - ((rG? n) - (list - (rG-N2 n) - (rG-N7 n) - (rG-N9 n) - (rG-C8 n) - (rG-O6 n) - (rG-H1 n) - (rG-H21 n) - (rG-H22 n) - (rG-H8 n))) - (else - (list - (rU-O2 n) - (rU-O4 n) - (rU-H3 n) - (rU-H5 n) - (rU-H6 n))))) - -(define (var-most-distant-atom v) - - (define (distance pos) - (let ((abs-pos (tfo-apply (var-tfo v) pos))) - (let ((x (pt-x abs-pos)) (y (pt-y abs-pos)) (z (pt-z abs-pos))) - (FLOATsqrt (FLOAT+ (FLOAT* x x) (FLOAT* y y) (FLOAT* z z)))))) - - (maximum (map distance (list-of-atoms (var-nuc v))))) - -(define (sol-most-distant-atom s) - (maximum (map var-most-distant-atom s))) - -(define (most-distant-atom sols) - (maximum (map sol-most-distant-atom sols))) - -(define (maximum lst) - (let loop ((m (car lst)) (l (cdr lst))) - (if (null? l) - m - (let ((x (car l))) - (loop (if (FLOAT> x m) x m) (cdr l)))))) - -(define (run) - (most-distant-atom (pseudoknot))) - -(define (main . args) - (run-benchmark - "nucleic" - nucleic-iters - (lambda (result) - (and (number? result) - (let ((x (FLOAT/ result 33.797594890762724))) - (and (FLOAT> x 0.999999) (FLOAT< x 1.000001))))) - (lambda () (lambda () (run))))) diff --git a/benchmarks/new/r6rs-benchmarks/wc.ss b/benchmarks/new/r6rs-benchmarks/wc.ss index e3a688d..9bcc156 100644 --- a/benchmarks/new/r6rs-benchmarks/wc.ss +++ b/benchmarks/new/r6rs-benchmarks/wc.ss @@ -30,7 +30,7 @@ (wcport port))))) (define (go) - (set! inport (open-input-file "r6rs-benchmarks/bib")) + (set! inport (open-input-file "bib")) (set! nl 0) (set! nw 0) (set! nc 0) diff --git a/benchmarks/new/r6rs-benchmarks/rn100 b/benchmarks/new/rn100 similarity index 100% rename from benchmarks/new/r6rs-benchmarks/rn100 rename to benchmarks/new/rn100 diff --git a/benchmarks/results.Larceny-r6rs b/benchmarks/results.Larceny-r6rs index 0dd3cf1..1d2b326 100644 --- a/benchmarks/results.Larceny-r6rs +++ b/benchmarks/results.Larceny-r6rs @@ -6322,3 +6322,43 @@ Words allocated: 0 Words reclaimed: 0 Elapsed time...: 1264 ms (User: 1253 ms; System: 4 ms) Elapsed GC time: 0 ms (CPU: 0 in 0 collections.) + +**************************** +Benchmarking Larceny-r6rs on Wed Jun 13 18:13:04 AST 2007 under Darwin Vesuvius.local 8.9.1 Darwin Kernel Version 8.9.1: Thu Feb 22 20:55:00 PST 2007; root:xnu-792.18.15~1/RELEASE_I386 i386 i386 + +Testing nucleic under Larceny-r6rs +Compiling... +Larceny v0.93 "Deviated Prevert" (Nov 10 2006 04:27:45, precise:BSD Unix:unified) + + +> +> +Running... +Larceny v0.93 "Deviated Prevert" (Nov 10 2006 04:27:45, precise:BSD Unix:unified) + + +> +Words allocated: 151779700 +Words reclaimed: 0 +Elapsed time...: 4589 ms (User: 3119 ms; System: 1444 ms) +Elapsed GC time: 267 ms (CPU: 257 in 579 collections.) + +**************************** +Benchmarking Larceny-r6rs on Wed Jun 13 18:15:48 AST 2007 under Darwin Vesuvius.local 8.9.1 Darwin Kernel Version 8.9.1: Thu Feb 22 20:55:00 PST 2007; root:xnu-792.18.15~1/RELEASE_I386 i386 i386 + +Testing nucleic under Larceny-r6rs +Compiling... +Larceny v0.93 "Deviated Prevert" (Nov 10 2006 04:27:45, precise:BSD Unix:unified) + + +> +> +Running... +Larceny v0.93 "Deviated Prevert" (Nov 10 2006 04:27:45, precise:BSD Unix:unified) + + +> +Words allocated: 151779700 +Words reclaimed: 0 +Elapsed time...: 4619 ms (User: 3127 ms; System: 1452 ms) +Elapsed GC time: 276 ms (CPU: 252 in 579 collections.) diff --git a/src/ikarus.boot b/src/ikarus.boot index ff7ce9c9ee3de8ff53ac64ecdaed7986ef997edf..c2fd4e385e1eb802839939432873f535d17289c6 100644 GIT binary patch delta 796053 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exact->inexact floor ceiling round log fl=? fl? - fl>=? fl+ fl- fl* fl/ flsqrt flmin flzero? flnegative?) + fl>=? fl+ fl- fl* fl/ flsqrt flmin flzero? flnegative? + sin cos atan sqrt) (import (ikarus system $fx) (ikarus system $flonums) @@ -135,7 +136,8 @@ exact->inexact floor ceiling round log exact-integer-sqrt min max abs fl=? fl? fl>=? fl+ fl- fl* fl/ flsqrt flmin - flzero? flnegative?)) + flzero? flnegative? + sin cos atan sqrt)) (define (fixnum->flonum x) (foreign-call "ikrt_fixnum_to_flonum" x)) diff --git a/src/makefile.ss b/src/makefile.ss index 077c9e4..c2542dd 100755 --- a/src/makefile.ss +++ b/src/makefile.ss @@ -396,6 +396,10 @@ [add1 i] [sub1 i] [expt i r] + [sin i r] + [cos i r] + [sqrt i r] + [atan i r] [number? i r] [bignum? i] [ratnum? i]