From: hackbard <hackbard>
Date: Thu, 14 Dec 2006 16:52:05 +0000 (+0000)
Subject: just foo
X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=commitdiff_plain;h=72ce33393b80034e6407f506de88652895ffab23

just foo
---

diff --git a/moldyn.c b/moldyn.c
index c25fed3..551e07a 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -1001,6 +1001,9 @@ int potential_force_calc(t_moldyn *moldyn) {
 		/* reset viral of atom i */
 		v3_zero(&(itom[i].virial));
 
+		/* reset site energy */
+		itom[i].e=0.0;
+
 		/* single particle potential/force */
 		if(itom[i].attr&ATOM_ATTR_1BP)
 			moldyn->func1b(moldyn,&(itom[i]));
diff --git a/moldyn.h b/moldyn.h
index c01bc9f..b4f71d6 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -28,6 +28,7 @@ typedef struct s_atom {
 	t_3dvec v;		/* velocity */
 	t_3dvec f;		/* force */
 	t_3dvec virial;		/* virial */
+	double e;		/* site energy */
 	int element;		/* number of element in pse */
 	double mass;		/* atom mass */
 	u8 bnum;		/* brand number */
diff --git a/run b/run
index 2110d43..3a15543 100755
--- a/run
+++ b/run
@@ -4,7 +4,7 @@ mkdir -p saves video
 if [ "$?" == "0" ]; then
 	#./perms
 	if [ "$1" ] ; then
-		rasmol -nodisplay < $1/visualize.scr > /dev/null 2>&1
+		rasmol -32 -nodisplay < $1/visualize.scr > /dev/null 2>&1
 		./ppm2avi $1
 	fi
 fi
diff --git a/sic.c b/sic.c
index 7ab3dc9..a105987 100644
--- a/sic.c
+++ b/sic.c
@@ -137,8 +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);
@@ -158,7 +158,7 @@ int main(int argc,char **argv) {
 
 	/* create the simulation schedule */
 	printf("[sic] adding schedule\n");
-	moldyn_add_schedule(&md,30001,1.0);
+	moldyn_add_schedule(&md,20001,1.0);
 
 	/* activate logging */
 	printf("[sic] activate logging\n");