From 1097ea2efb575855edd332c28a9cd8f807cd0716 Mon Sep 17 00:00:00 2001
From: hackbard <hackbard>
Date: Sun, 26 Nov 2006 23:05:00 +0000
Subject: [PATCH] more changes ...

---
 moldyn.c | 74 +++++++++++++++++++++++++++++++++++++++++++++++---------
 moldyn.h |  4 +--
 2 files changed, 65 insertions(+), 13 deletions(-)

diff --git a/moldyn.c b/moldyn.c
index c7243e0..fe54330 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -227,20 +227,22 @@ int moldyn_shutdown(t_moldyn *moldyn) {
 	return 0;
 }
 
-int create_lattice(u8 type,int element,double mass,double lc,
-                   int a,int b,int c,t_atom **atom) {
+int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
+                   u8 attr,u8 bnum,int a,int b,int c) {
 
 	int count;
 	int ret;
 	t_3dvec origin;
+	t_atom *atom;
 
 	count=a*b*c;
+	atom=moldyn->atom;
 
 	if(type==FCC) count*=4;
 	if(type==DIAMOND) count*=8;
 
-	*atom=malloc(count*sizeof(t_atom));
-	if(*atom==NULL) {
+	atom=malloc(count*sizeof(t_atom));
+	if(atom==NULL) {
 		perror("malloc (atoms)");
 		return -1;
 	}
@@ -249,10 +251,10 @@ int create_lattice(u8 type,int element,double mass,double lc,
 
 	switch(type) {
 		case FCC:
-			ret=fcc_init(a,b,c,lc,*atom,&origin);
+			ret=fcc_init(a,b,c,lc,atom,&origin);
 			break;
 		case DIAMOND:
-			ret=diamond_init(a,b,c,lc,*atom,&origin);
+			ret=diamond_init(a,b,c,lc,atom,&origin);
 			break;
 		default:
 			printf("unknown lattice type (%02x)\n",type);
@@ -268,17 +270,45 @@ int create_lattice(u8 type,int element,double mass,double lc,
 	}
 
 	while(count) {
-		(*atom)[count-1].element=element;
-		(*atom)[count-1].mass=mass;
+		atom[count-1].element=element;
+		atom[count-1].mass=mass;
+		atom[count-1].attr=attr;
+		atom[count-1].bnum=bnum;
 		count-=1;
 	}
 
 	return ret;
 }
 
-int destroy_lattice(t_atom *atom) {
+int add_atom(t_moldyn *moldyn,int element,double mass,u8 bnum,u8 attr,
+             t_3dvec r,t_3dvec v) {
+
+	t_atom *atom;
+	void *ptr;
+	int count;
+	
+	atom=moldyn->atom;
+	count=++(moldyn->count);
 
-	if(atom) free(atom);
+	ptr=realloc(atom,count*sizeof(t_atom));
+	if(!ptr) {
+		perror("[moldyn] realloc (add atom)");
+		return -1;
+	}
+	
+	atom=ptr;
+	atom->r=r;
+	atom->v=v;
+	atom->element=element;
+	atom->bnum=bnum;
+	atom->attr=attr;
+
+	return 0;
+}
+
+int destroy_atoms(t_moldyn *moldyn) {
+
+	if(moldyn->atom) free(moldyn->atom);
 
 	return 0;
 }
@@ -547,14 +577,36 @@ int link_cell_shutdown(t_moldyn *moldyn) {
 	return 0;
 }
 
-int moldyn_add_schedule(t_moldyn *moldyn,) {
+int moldyn_add_schedule(t_moldyn *moldyn,int runs,double tau ) {
+
+	int count;
+	void *ptr;
+	t_moldyn_schedule *schedule;
+
+	schedule=moldyn->schedule;
+	count=++(schedule->content_count);
 
+	ptr=realloc(moldyn->schedule.runs,count*sizeof(int));
+	if(!ptr) {
+		perror("[moldyn] realloc (runs)");
+		return -1;
+	}
+	moldyn->schedule.runs[count-1]=runs;
+
+	ptr=realloc(schedule->tau,count*sizeof(double));
+	if(!ptr) {
+		perror("[moldyn] realloc (tau)");
+		return -1;
+	}
+	moldyn->schedule.tau[count-1]=tau;
 
 	return 0;
 }
 
 int moldyn_set_schedule_hook(t_moldyn *moldyn,void *hook,void *hook_params) {
 
+	moldyn->schedule.hook=hook;
+	moldyn->schedule.hook_params=hook_params;
 	
 	return 0;
 }
diff --git a/moldyn.h b/moldyn.h
index a76b3b4..a7fa60a 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -53,11 +53,11 @@ typedef struct s_linkcell {
 
 #include "visual/visual.h"
 
-# moldyn schedule structure */
+/* moldyn schedule structure */
 typedef struct s_moldyn_schedule {
 	int content_count;
 	int *runs;
-	int *tau;
+	double *tau;
 	int (*hook)(t_moldyn *,void *);
 	void *hook_params;
 } t_moldyn_schedule;
-- 
2.20.1