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