;; 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.

#ifdef SCHEME
#define DEFVAR(x,y)  (define x y)
#define TRUE  #t
#define FALSE #f
#else
#define DEFVAR(x,y)  (defvar x y)
#define TRUE  t
#define FALSE nil
#endif

DEFVAR(true, TRUE)
DEFVAR(false, FALSE)

#ifdef DEBUG
DEFVAR(debugging, TRUE)
#else
DEFVAR(debugging, FALSE)
#endif

#ifdef USE_MRED
DEFVAR(use-mred, TRUE)
#else
DEFVAR(use-mred, FALSE)
#endif

#ifdef SCHEME
(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)
	'())))

#else
(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)))

#endif

;; ==================================================================
;; Big Fun Data Types

#ifdef SCHEME

(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))



#else

(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))))

#endif



(load "ncad022.scm")