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.
(defvar true t )
(defvar false nil )
(defvar debugging t )
(defvar use-mred nil )
;; # 66 "config.c"
(defvar else t)
(defmacro list-ref (lst n) `(nth ,n ,lst))
(defmacro make-lambda (args &rest body) `#'(lambda ,args ,@body))
(defmacro func (x) `#',x)
(defmacro do-lisp (x) x)
(defmacro do-scheme (x) '())
(defmacro define (name-args &rest body)
(cond ((listp name-args)
`(defun ,(car name-args) ,(cdr name-args) ,@body))
(t
`(defvar ,name-args ,@body))))
(defmacro real-part (x) x)
(defmacro printf (fmt &rest args) `(format t ,fmt ,@args))
(defmacro set! (var value) `(setf ,var ,value))
(defmacro equal? (x y) `(equal ,x ,y))
(defmacro null? (x) `(null ,x))
(defmacro vector-ref (v n) `(svref ,v ,n))
(defmacro vector-set! (v n value) `(setf (svref ,v ,n) ,value))
(defmacro defined? (x) `(boundp ,x))
(defun make-vector (n)
(make-array (list n)))
; (labels
; ((make-list (n)
; (if (= n 0) '() (cons '() (make-list (- n 1))))))
; (apply #'vector (make-list n))))
(if debugging
(let ()
(defmacro dbgprintf (x &rest y)
`(format t ,x ,@y))
(defmacro entering (name)
`(format t "Entering ~s~%" ,name)))
(let ()
(defmacro dbgprintf (x &rest y) nil)
(defmacro entering (name) nil)))
;; ==================================================================
;; Big Fun Data Types
;; # 235 "config.c"
(defstruct atm element species position velocity force)
(defun create-atm (e p)
(let ((a (make-atm :element e :position p
:velocity '#(0.0 0.0 0.0) :force '#(0.0 0.0 0.0))))
(setf (atm-species a)
(lookup-species (element-name e)
(element-initial-hybridization e)))
a))
(defun atm-set-species (a s) (setf (atm-species a) s))
(defun atm-add-pos (a x)
(setf (atm-position a)
(vplus x (atm-position a))))
(defun atm-set-pos (a s) (setf (atm-position a) s))
(defun atm-add-velocity (a v)
(setf (atm-velocity a)
(vplus v (atm-velocity a))))
(defun atm-set-velocity (a s) (setf (atm-velocity a) s))
(defun atm-zero-velocity (a) (setf (atm-velocity a) '#(0.0 0.0 0.0)))
(defun atm-zero-force (a) (setf (atm-force a) '#(0.0 0.0 0.0)))
(defun atm-add-force (a v)
(setf (atm-force a)
(vplus v (atm-force a))))
(defstruct bond order first second)
(defun create-bond (ord f s) (make-bond :order ord :first f :second s))
(defstruct element
name rvdw mass total-bonds initial-hybridization how-to-hybridize)
(defun create-element (name rvdw mass bonds init-hybrid ch-hybrid)
(make-element :name name :rvdw rvdw :mass mass :total-bonds bonds
:initial-hybridization init-hybrid
:how-to-hybridize ch-hybrid))
(defstruct species name hybridization evdw mm2index)
(defun create-species (name hybrid evdw mm2)
(make-species :name name :hybridization hybrid :evdw evdw :mm2index mm2))
(defstruct bond-count singles doubles triples total-bonds)
(defun create-bond-count (n)
(let ((bc (make-bond-count :singles 0 :doubles 0 :triples 0 :total-bonds 0)))
(dolist (bond bond-list)
(if (or (= n (bond-first bond)) (= n (bond-second bond)))
(case (bond-order bond)
(1 (incf (bond-count-singles bc)))
(2 (incf (bond-count-doubles bc)))
(t (incf (bond-count-triples bc))))))
(setf (bond-count-total-bonds bc)
(+ (bond-count-singles bc)
(* 2 (bond-count-doubles bc))
(* 3 (bond-count-triples bc))))
bc))
(defstruct dd diff dist)
(defun create-diff-dist (m n)
(let* ((dif (vdiff (atm-position m) (atm-position n))))
(make-dd :diff dif :dist (vlen dif))))
(load "ncad022.scm")
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