ncad023a
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Makefile,
RCS,
README,
cl-nogui.lsp,
compile.lsp,
config.lsp,
contrib,
diamondoid,
feedback-317,
forces.scm,
gambit.scm,
gui-1.scm,
gui-2.lsp,
gui-2.mrd,
gui-2.tcl,
hackv.scm,
helper,
lisp.lsp,
lispd.lsp,
make-tgz,
make-zip,
methane,
mred.scm,
mz-nogui.scm,
ncad023.scm,
propane,
run-clisp.lsp,
run-mred.scm,
scheme.scm,
test.scm,
trial,
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;; MzScheme/MrEd configuration file for NanoCAD
(define true #t )
(define false #f )
(define debugging #f )
(define use-mred #t )
(define-macro make-lambda
(lambda (args . body) `(lambda ,args ,@body)))
(define-macro funcall
(lambda (lexp . args) `(,lexp ,@args)))
(define-macro func
(lambda (x) x))
(define-macro mapcar
(lambda (f lst) `(map ,f ,lst)))
(define-macro qsort
(lambda (x y) `(quicksort ,x ,y)))
(define-macro labels
(lambda (defns . body)
`(let
,(map
(lambda (x)
(list (car x) (cons 'lambda (cdr x))))
defns)
,@body)))
(define-macro dolist
(lambda (args . body)
`(do ((local-list ,(cadr args) (cdr local-list))
(,(car args) '()))
((null? local-list))
(set! ,(car args) (car local-list))
,@body)))
(define-macro dotimes
(lambda (args . body)
`(do ((,(car args) 0 (+ 1 ,(car args)))
(iteration-limit ,(cadr args)))
((>= ,(car args) iteration-limit))
,@body)))
(define-macro dbgprintf
(lambda (x . y) '()))
(define-macro entering
(lambda (name) '()))
(define (create-atm elem pos)
(entering "make-atm")
(let ((velocity '#(0.0 0.0 0.0))
(force '#(0.0 0.0 0.0))
(species (lookup-species (funcall elem 'name)
(funcall elem 'initial-hybridization))))
(make-lambda (x y)
(case x
('element elem)
('species species)
('set-species (set! species y))
('position pos)
('add-pos (set! pos (vplus pos y)))
('set-pos (set! pos y))
('velocity velocity)
('add-velocity (set! velocity (vplus velocity y)))
('set-velocity (set! velocity y))
('zero-velocity (set! velocity '#(0.0 0.0 0.0)))
('force force)
('zero-force (set! force '#(0.0 0.0 0.0)))
('add-force (set! force (vplus force y)))
(else
(printf "Atom trouble, args: ~s, ~s~%" x y))))))
(define (atm-element a) (funcall a 'element '()))
(define (atm-species a) (funcall a 'species '()))
(define (atm-set-species a s) (funcall a 'set-species s))
(define (atm-position a) (funcall a 'position '()))
(define (atm-add-pos a x) (funcall a 'add-pos x))
(define (atm-set-pos a x) (funcall a 'set-pos x))
(define (atm-velocity a) (funcall a 'velocity '()))
(define (atm-add-velocity a v) (funcall a 'add-velocity v))
(define (atm-set-velocity a v) (funcall a 'set-velocity v))
(define (atm-zero-velocity a) (funcall a 'zero-velocity '()))
(define (atm-force a) (funcall a 'force '()))
(define (atm-zero-force a) (funcall a 'zero-force '()))
(define (atm-add-force a x) (funcall a 'add-force x))
(define (create-bond order first second)
(entering "make-bond")
(make-lambda (x)
(case x
('order order)
('first first)
('second second))))
(define (bond-order b) (funcall b 'order))
(define (bond-first b) (funcall b 'first))
(define (bond-second b) (funcall b 'second))
(define (create-element name rvdw mass bonds init-hybrid ch-hybrid)
(entering "make-element")
(make-lambda (x)
(case x
('name name)
('rvdw rvdw)
('mass mass)
('total-bonds bonds)
('initial-hybridization init-hybrid)
('how-to-hybridize ch-hybrid))))
(define (element-name e) (funcall e 'name))
(define (element-rvdw e) (funcall e 'rvdw))
(define (element-mass e) (funcall e 'mass))
(define (element-total-bonds e) (funcall e 'total-bonds))
(define (element-initial-hybridization e) (funcall e 'initial-hybridization))
(define (element-how-to-hybridize e) (funcall e 'how-to-hybridize))
(define (create-species name hybrid evdw mm2)
(entering "make-species")
(make-lambda (x)
(case x
('name name)
('hybridization hybrid)
('evdw evdw)
('mm2index mm2))))
(define (species-name s) (funcall s 'name))
(define (species-hybridization s) (funcall s 'hybridization))
(define (species-evdw s) (funcall s 'evdw))
(define (species-mm2index s) (funcall s 'mm2index))
(define (create-bond-count n)
(entering "make-bond-count")
(let ((singles 0)
(doubles 0)
(triples 0))
(dolist (bond bond-list)
(if (or (= n (bond-first bond)) (= n (bond-second bond)))
(case (bond-order bond)
(1 (set! singles (+ singles 1)))
(2 (set! doubles (+ doubles 1)))
(else (set! triples (+ triples 1))))))
(make-lambda (x)
(case x
('singles singles)
('doubles doubles)
('triples triples)
('total-bonds (+ singles (* 2 doubles) (* 3 triples)))))))
(define (bond-count-singles bc) (funcall bc 'singles))
(define (bond-count-doubles bc) (funcall bc 'doubles))
(define (bond-count-triples bc) (funcall bc 'triples))
(define (bond-count-total-bonds bc) (funcall bc 'total-bonds))
(define (create-diff-dist m n)
(let* ((ma (atm-position m))
(na (atm-position n))
(diff (vdiff ma na))
(dist (vlen diff)))
(make-lambda (x)
(case x
('diff diff)
('distance dist)))))
(define (dd-diff dd) (funcall dd 'diff))
(define (dd-dist dd) (funcall dd 'distance))
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