From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Tue, 15 Jan 2008 16:54:24 +0000 (+0100)
Subject: adding pair correlation function
X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=799fb13ad0a987bacfd259bfc34ba3c4703dd402;p=physik%2Fposic.git

adding pair correlation function
---

diff --git a/moldyn.c b/moldyn.c
index 997c32c..ad4f900 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -1580,7 +1580,7 @@ int moldyn_integrate(t_moldyn *moldyn) {
 		}
 
 		/* display progress */
-		if(!(moldyn->total_steps%10)) {
+		//if(!(moldyn->total_steps%10)) {
 			/* get current time */
 			gettimeofday(&t2,NULL);
 
@@ -1594,7 +1594,7 @@ int moldyn_integrate(t_moldyn *moldyn) {
 
 			/* copy over time */
 			t1=t2;
-		}
+		//}
 
 		/* increase absolute time */
 		moldyn->time+=moldyn->tau;
@@ -2038,6 +2038,36 @@ int moldyn_bc_check(t_moldyn *moldyn) {
  * restore function
  */
 
+int moldyn_read_save_file(t_moldyn *moldyn,char *file) {
+
+	int fd;
+	int cnt,size;
+
+	fd=open(file,O_RDONLY);
+	if(fd<0) {
+		perror("[moldyn] load save file open");
+		return fd;
+	}
+
+	size=sizeof(t_moldyn);
+	cnt=read(fd,moldyn,size);
+	if(cnt!=size) {
+		perror("[moldyn] load save file read (moldyn)");
+		return cnt;
+	}
+
+	size=moldyn->count*sizeof(t_atom);
+	cnt=read(fd,moldyn->atom,size);
+	if(cnt!=size) {
+		perror("[moldyn] load save file read (atoms)");
+		return cnt;
+	}
+
+	// hooks
+
+	return 0;
+}
+
 int moldyn_load(t_moldyn *moldyn) {
 
 	// later ...
@@ -2067,6 +2097,60 @@ int get_line(int fd,char *line,int max) {
 	}
 }
 
+int pair_correlation_init(t_moldyn *moldyn,double dr) {
+
+	
+	return 0;
+}
+
+int calculate_pair_correlation(t_moldyn *moldyn,double dr) {
+
+	int slots;
+	int *stat;
+	int i;
+	t_linkcell *lc;
+	t_list neighbour[27];
+	t_atom *itom,*jtom;
+	t_list *this;
+
+	lc=&(moldyn->lc);
+
+	slots=(int)(moldyn->cutoff/dr);
+
+	stat=(int *)malloc(3*slots*sizeof(int));
+	if(stat==NULL) {
+		perror("[moldyn] pair correlation malloc");
+		return -1;
+	}
+
+	link_cell_init(moldyn,VERBOSE);
+	
+	for(i=0;i<lc->cells;i++) {
+		/* check for atoms */
+		itom=lc->subcell[i].current->data;
+		if(itom==NULL)
+			continue;
+
+		/* pick first atom and do neighbour indexing */
+		link_cell_neighbour_index(moldyn,
+		                          (itom->r.x+moldyn->dim.x/2)/lc->x,
+		                          (itom->r.y+moldyn->dim.y/2)/lc->x,
+		                          (itom->r.z+moldyn->dim.z/2)/lc->x,
+		                          neighbour);
+
+		/* calculation of g(r) */
+		do {
+			itom=lc->subcell[i].current->data;
+// GO ON HERE ...
+		} while(list_next_f(this)!=L_NO_NEXT_ELEMENT););
+
+	}
+
+	link_cell_shutdown(moldyn);
+
+	return 0;
+}
+
 int analyze_bonds(t_moldyn *moldyn) {