X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=f4cdd7d466978760f5a7353bcd39b69feafddf80;hb=9c2172b5fce9688fa6be8d8a30745f9ef0b31419;hp=516ee01ac59fffcf34482fafc97e408ec52de94a;hpb=88ea16029cc07a837977f737f4536fa3e881dcee;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 516ee01..f4cdd7d 100644
--- a/sic.c
+++ b/sic.c
@@ -8,13 +8,18 @@
 #include <math.h>
  
 #include "moldyn.h"
-#include "math/math.h"
-#include "init/init.h"
-#include "visual/visual.h"
 
 #include "posic.h"
 
 int main(int argc,char **argv) {
+
+	/* check argv */
+	if(argc!=2) {
+		printf("[sic] error: arg1 (vis/log/save location) ");
+		printf("must be given!\n");
+		return -1;
+	}
+
 	/* main moldyn structure */
 	t_moldyn md;
 
@@ -27,7 +32,7 @@ int main(int argc,char **argv) {
 	double tau;
 
 	/* testing location & velocity vector */
-	t_3dvec r,v;
+	//t_3dvec r,v;
 
 	/* values */
 	tau=1.0e-15;	/* delta t = 1 fs */
@@ -132,8 +137,8 @@ int main(int argc,char **argv) {
 
 	/* set temperature */
 	printf("[sic] setting temperature\n");
-	set_temperature(&md,273.0+1410.0);
-	//set_temperature(&md,273.0+450.0);
+	//set_temperature(&md,273.0+1410.0);
+	set_temperature(&md,273.0+450.0);
 	//set_temperature(&md,273.0);
 	//set_temperature(&md,1.0);
 	//set_temperature(&md,0.0);
@@ -146,6 +151,7 @@ int main(int argc,char **argv) {
 	printf("[sic] set p/t scaling\n");
 	//set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
 	//                 T_SCALE_BERENDSEN,100.0);
+	set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
 	
 	/* initial thermal fluctuations of particles (in equilibrium) */
 	printf("[sic] thermal init\n");
@@ -153,11 +159,11 @@ int main(int argc,char **argv) {
 
 	/* create the simulation schedule */
 	printf("[sic] adding schedule\n");
-	moldyn_add_schedule(&md,100001,1.0);
+	moldyn_add_schedule(&md,20001,1.0);
 
 	/* activate logging */
 	printf("[sic] activate logging\n");
-	moldyn_set_log_dir(&md,"saves/test");
+	moldyn_set_log_dir(&md,argv[1]);
 	moldyn_set_log(&md,LOG_TOTAL_ENERGY,200);
 	moldyn_set_log(&md,VISUAL_STEP,200);