X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=sic.c;fp=sic.c;h=dea4d4bf3367e894a22a8860625be55881217650;hp=8901104bb849971bdfbd99bd59f59fc25e1dc2e6;hb=a32468230b319b32819f1b20fd28aa9659574d45;hpb=da2d9866e05b1b7a408ecda2b1695e07c30b0533

diff --git a/sic.c b/sic.c
index 8901104..dea4d4b 100644
--- a/sic.c
+++ b/sic.c
@@ -75,8 +75,8 @@ int insert_atoms(t_moldyn *moldyn) {
 			// 001 dumbbell
 			r.x=(-0.5+0.25)*ALBE_LC_SI;
 			r.y=(-0.5+0.25)*ALBE_LC_SI;
-			r.z=(-0.5+0.25+0.125)*ALBE_LC_SI;
-			moldyn->atom[4372].r.z=(-0.5+0.25-0.125)*ALBE_LC_SI;
+			r.z=(-0.1)*ALBE_LC_SI;
+			moldyn->atom[4372].r.z=(-0.4)*ALBE_LC_SI;
 #endif
 #ifdef INS_USER
 			// 001 dumbbell
@@ -86,9 +86,18 @@ int insert_atoms(t_moldyn *moldyn) {
 #endif
 #ifdef INS_RAND
 			// random
+#ifdef INS_DYNAMIC_LEN
+			r.x=(rand_get_double(&(moldyn->random))-0.5)*\
+			    moldyn->dim.x;
+			r.y=(rand_get_double(&(moldyn->random))-0.5)*\
+			    moldyn->dim.y;
+			r.z=(rand_get_double(&(moldyn->random))-0.5)*\
+			    moldyn->dim.z;
+#else
 			r.x=(rand_get_double(&(moldyn->random))-0.5)*INS_LENX;
 			r.y=(rand_get_double(&(moldyn->random))-0.5)*INS_LENY;
 			r.z=(rand_get_double(&(moldyn->random))-0.5)*INS_LENZ;
+#endif
 #endif
 			// offset
 			r.x+=INS_OFFSET;
@@ -130,6 +139,7 @@ int sic_hook(void *moldyn,void *hook_params) {
 	int steps;
 	double tau;
 	double dt;
+	double dp;
 
 	hp=hook_params;
 	md=moldyn;
@@ -139,7 +149,8 @@ int sic_hook(void *moldyn,void *hook_params) {
 
 	/* switch on t scaling */
 	if(md->schedule.count==0)
-		set_pt_scale(md,0,0,T_SCALE_BERENDSEN,T_SCALE_TAU);
+		set_pt_scale(md,P_SCALE_BERENDSEN,P_SCALE_TAU,
+		                T_SCALE_BERENDSEN,T_SCALE_TAU);
 
 	/* my lousy state machine ! */
 
@@ -169,9 +180,12 @@ insert:
 
 	/* check temperature */
 	dt=md->t_avg-md->t_ref;
+	dp=md->p_avg-md->p_ref;
 	if(dt<0)
 		dt=-dt;
-	if(dt>INS_DELTA_TC)
+	if(dp<0)
+		dp=-dp;
+	if((dt>INS_DELTA_TC)|(dp>INS_DELTA_PC))
 		goto addsched;
 
 	/* immediately go on if no job is to be done */
@@ -196,9 +210,12 @@ postrun:
 
 	/* check temperature */
 	dt=md->t_avg-md->t_ref;
+	dp=md->p_avg-md->p_ref;
 	if(dt<0)
 		dt=-dt;
-	if(dt>POST_DELTA_TC)
+	if(dp<0)
+		dp=-dp;
+	if((dt>POST_DELTA_TC)|(dp>POST_DELTA_PC))
 		goto addsched;
 
 	/* immediately return if no job is to be done */
@@ -416,7 +433,7 @@ int main(int argc,char **argv) {
 	               0,LCNTX,LCNTY,LCNTZ,&r);
 	r.x+=0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
 	create_lattice(&md,FCC,ALBE_LC_SIC,C,M_C,
-	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB|ATOM_ATTR_VB,
 	               1,LCNTX,LCNTY,LCNTZ,&r);
  #else
 	r.x=0.5*0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
@@ -467,14 +484,14 @@ int main(int argc,char **argv) {
 
 	/* set temperature & pressure */
 	set_temperature(&md,atof(argv[2])+273.0);
-	set_pressure(&md,BAR);
+	set_pressure(&md,0.0);
 
 	/* set amount of steps to skip before average calc */
 	set_avg_skip(&md,AVG_SKIP);
 
 	/* set p/t scaling */
 	//set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
-	//set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,
+	//set_pt_scale(&md,P_SCALE_BERENDSEN,0.01/(100*GPA),
 	//                 T_SCALE_BERENDSEN,100.0);
 	//set_pt_scale(&md,0,0,T_SCALE_DIRECT,1.0);
 	//set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,0,0);
@@ -499,7 +516,8 @@ int main(int argc,char **argv) {
 	moldyn_set_log(&md,LOG_TOTAL_ENERGY,LOG_E);
 	moldyn_set_log(&md,LOG_TEMPERATURE,LOG_T);
 	moldyn_set_log(&md,LOG_PRESSURE,LOG_P);
-	moldyn_set_log(&md,VISUAL_STEP,LOG_V);
+	moldyn_set_log(&md,LOG_VOLUME,LOG_V);
+	moldyn_set_log(&md,VISUAL_STEP,LOG_A);
 	moldyn_set_log(&md,SAVE_STEP,LOG_S);
 	moldyn_set_log(&md,CREATE_REPORT,0);