Makefile: clean everything, moldyn: add time info

[physik/posic.git] / moldyn.c

diff --git a/moldyn.c b/moldyn.c
index 7d27965..92c4e58 100644 (file)
--- 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;
+}
+