ncad022
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README,
compare,
config.c,
contrib,
forces.scm,
gui.scm,
hackv.scm,
helper,
make-tgz,
make-zip,
methane,
nc.lsp,
nc.scm,
ncad022.scm,
ncd.lsp,
ncm.scm,
perform.lsp,
propane,
test.scm,
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;; # 1 "config.c"
;; Truly sick and twisted hack. By extensive use of macros, and with a
;; little help from the C preprocessor, we now can run NanoCAD in either
;; Common Lisp or in MzScheme/MrEd.
(define true #t )
(define false #f )
(define debugging #f )
(define use-mred #f )
(define-macro make-lambda (lambda (args . body) `(lambda ,args ,@body)))
(define-macro funcall (lambda (lexp . args) `(,lexp ,@args)))
(define-macro do-lisp (lambda (x) '()))
(define-macro do-scheme (lambda (x) x))
(define-macro func (lambda (x) x))
(define-macro mapcar (lambda (f lst) `(map ,f ,lst)))
(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)
(if debugging
`(printf ,x ,@y)
'())))
(define-macro entering
(lambda (name)
(if debugging
`(printf "Entering ~s~%" ,name)
'())))
;; # 108 "config.c"
;; ==================================================================
;; Big Fun Data Types
(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 (elem 'name)
(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) (a 'element #f))
(define (atm-species a) (a 'species #f))
(define (atm-set-species a s) (a 'set-species s))
(define (atm-position a) (a 'position #f))
(define (atm-add-pos a x) (a 'add-pos x))
(define (atm-set-pos a x) (a 'set-pos x))
(define (atm-velocity a) (a 'velocity #f))
(define (atm-add-velocity a v) (a 'add-velocity v))
(define (atm-set-velocity a v) (a 'set-velocity v))
(define (atm-zero-velocity a) (a 'zero-velocity #f))
(define (atm-force a) (a 'force #f))
(define (atm-zero-force a) (a 'zero-force #f))
(define (atm-add-force a x) (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) (b 'order))
(define (bond-first b) (b 'first))
(define (bond-second b) (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) (e 'name))
(define (element-rvdw e) (e 'rvdw))
(define (element-mass e) (e 'mass))
(define (element-total-bonds e) (e 'total-bonds))
(define (element-initial-hybridization e) (e 'initial-hybridization))
(define (element-how-to-hybridize e) (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) (s 'name))
(define (species-hybridization s) (s 'hybridization))
(define (species-evdw s) (s 'evdw))
(define (species-mm2index s) (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) (bc 'singles))
(define (bond-count-doubles bc) (bc 'doubles))
(define (bond-count-triples bc) (bc 'triples))
(define (bond-count-total-bonds bc) (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) (dd 'diff))
(define (dd-dist dd) (dd 'distance))
;; # 296 "config.c"
(load "ncad022.scm")
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