;; Common Lisp configuration file for NanoCAD

(defmacro define (name-args &rest body)
  (cond ((listp name-args)
	 `(defun ,(car name-args) ,(cdr name-args) ,@body))
	(t
	 `(defvar ,name-args ,@body))))

(defconstant  true    t  ) 
(defconstant  false    nil  ) 

(defconstant  debugging    nil  ) 

(defconstant  use-mred    nil  ) 

(defmacro begin (&rest body) `(let () ,@body))

(defconstant else t)
(defmacro list-ref (lst n) `(nth ,n ,lst))
(defmacro make-lambda (args &rest body) `#'(lambda ,args ,@body))
(defmacro declare-fixnum (&rest body) '())
(defmacro declare-flonum (&rest body) '())
(defmacro func (x)  `#',x)
(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))
(defmacro qsort (x y) `(sort ,x ,y))
(defmacro eq? (x y) `(eq ,x ,y))
(defmacro fprintf (f &rest args)
  `(format ,f ,@args))
(defmacro define-structure (name &rest stuff)
  `(defstruct ,name ,@stuff))

(defun make-vector (n) (make-array (list n)))
(defun open-input-file (name)
  (open name))
(defun open-output-file (name)
  (open name :direction :output :if-exists :supersede))
(defun close-input-port (name)
  (close name))
(defun close-output-port (name)
  (close name))

(defmacro dbgprintf (x &rest y) nil)
(defmacro entering (name) nil)

(defmacro if-defined? (a b c)
  (if (defined? (cadr a)) b c))

(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))