X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=f4cdd7d466978760f5a7353bcd39b69feafddf80;hb=9c2172b5fce9688fa6be8d8a30745f9ef0b31419;hp=bc10e314fe3b11121fe3b6b1b86a475cb13af6fe;hpb=72df64eacc634e315f2205fc7bd2406223f92bf3;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index bc10e31..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 */
@@ -111,6 +116,7 @@ int main(int argc,char **argv) {
 	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
 	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	               0,5,5,5);
+	moldyn_bc_check(&md);
 
 	/* testing configuration */
 	//r.x=2.45/2;	v.x=0;
@@ -131,12 +137,20 @@ int main(int argc,char **argv) {
 
 	/* set temperature */
 	printf("[sic] setting temperature\n");
-	//set_temperature(&md,273.0+450.0);
-	set_temperature(&md,1.0);
+	//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);
+
+	/* set pressure */
+	printf("[sic] setting pressure\n");
+	set_pressure(&md,ATM);
 
 	/* set p/t scaling */
 	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) */
@@ -145,13 +159,13 @@ int main(int argc,char **argv) {
 
 	/* create the simulation schedule */
 	printf("[sic] adding schedule\n");
-	moldyn_add_schedule(&md,1000,1.0);
+	moldyn_add_schedule(&md,20001,1.0);
 
 	/* activate logging */
 	printf("[sic] activate logging\n");
-	moldyn_set_log_dir(&md,"saves/test");
-	moldyn_set_log(&md,LOG_TOTAL_ENERGY,10);
-	moldyn_set_log(&md,VISUAL_STEP,10);
+	moldyn_set_log_dir(&md,argv[1]);
+	moldyn_set_log(&md,LOG_TOTAL_ENERGY,200);
+	moldyn_set_log(&md,VISUAL_STEP,200);
 
 	/*
 	 * let's do the actual md algorithm now