X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=moldyn.c;h=92c4e58f3d78957a03704c40fbe62af686155a9b;hb=fd4ecbff76b2e4fc70ca88e64fb76c85fa953888;hp=7d2796507452a5f49dc3082f152677d5ca533d05;hpb=20409ee0c545235c9246edde2d3cda5de0ddabde;p=physik%2Fposic.git

diff --git a/moldyn.c b/moldyn.c
index 7d27965..92c4e58 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -13,6 +13,8 @@
 #include <sys/stat.h>
 #include <fcntl.h>
 #include <unistd.h>
+#include <sys/time.h>
+#include <time.h>
 #include <math.h>
 
 #include "moldyn.h"
@@ -24,6 +26,9 @@ int moldyn_init(t_moldyn *moldyn,int argc,char **argv) {
 
 	memset(moldyn,0,sizeof(t_moldyn));
 
+	moldyn->argc=argc;
+	moldyn->args=argv;
+
 	rand_init(&(moldyn->random),NULL,1);
 	moldyn->random.status|=RAND_STAT_VERBOSE;
 
@@ -1345,6 +1350,7 @@ int moldyn_integrate(t_moldyn *moldyn) {
 	char dir[128];
 	double ds;
 	double energy_scale;
+	struct timeval t1,t2;
 	//double tp;
 
 	sched=&(moldyn->schedule);
@@ -1368,6 +1374,9 @@ int moldyn_integrate(t_moldyn *moldyn) {
 	/* energy scaling factor */
 	energy_scale=moldyn->count*EV;
 
+	/* get current time */
+	gettimeofday(&t1,NULL);
+
 	/* calculate initial forces */
 	potential_force_calc(moldyn);
 #ifdef DEBUG
@@ -1461,7 +1470,8 @@ return 0;
 			if(!(i%s)) {
 				snprintf(dir,128,"%s/s-%07.f.save",
 				         moldyn->vlsdir,moldyn->time);
-				fd=open(dir,O_WRONLY|O_TRUNC|O_CREAT);
+				fd=open(dir,O_WRONLY|O_TRUNC|O_CREAT,
+				        S_IRUSR|S_IWUSR);
 				if(fd<0) perror("[moldyn] save fd open");
 				else {
 					write(fd,moldyn,sizeof(t_moldyn));
@@ -1480,12 +1490,19 @@ return 0;
 
 		/* display progress */
 		if(!(i%10)) {
-	printf("\rsched:%d, steps:%d, T:%3.1f/%3.1f P:%4.1f/%4.1f V:%6.1f",
+			/* get current time */
+			gettimeofday(&t2,NULL);
+
+	printf("\rsched:%d, steps:%d, T:%3.1f/%3.1f P:%4.1f/%4.1f V:%6.1f (%d)",
 	       sched->count,i,
 	       moldyn->t,moldyn->t_avg,
-	       moldyn->p_avg/BAR,moldyn->p/BAR,
-	       moldyn->volume);
+	       moldyn->p_avg/BAR,moldyn->gp_avg/BAR,
+	       moldyn->volume,
+	       (int)(t2.tv_sec-t1.tv_sec));
 	fflush(stdout);
+
+			/* copy over time */
+			t1=t2;
 		}
 
 		/* increase absolute time */
@@ -1920,6 +1937,17 @@ int moldyn_bc_check(t_moldyn *moldyn) {
 	return 0;
 }
 
+/*
+ * restore function
+ */
+
+int moldyn_load(t_moldyn *moldyn) {
+
+	// later ...
+
+	return 0;
+}
+
 /*
  * post processing functions
  */
@@ -1942,3 +1970,11 @@ int get_line(int fd,char *line,int max) {
 	}
 }
 
+int analyze_bonds(t_moldyn *moldyn) {
+
+	
+	
+
+	return 0;
+}
+