X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.c;h=82ae543c073457a47372253f6c238f76d1bfe6b5;hb=0d1dfb1e5027d215fced8ca306dd658f692a2a44;hp=832d171be44b345c61a6f05306bfe1b12e9c8c3d;hpb=3592f3b0cf641729566674a7cdfd8eff3f61f59a;p=physik%2Fposic.git

diff --git a/moldyn.c b/moldyn.c
index 832d171..82ae543 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -574,6 +574,7 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
 	t_3dvec orig;
 	void *ptr;
 	t_atom *atom;
+	char name[16];
 
 	new=a*b*c;
 	count=moldyn->count;
@@ -608,18 +609,21 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
 		case CUBIC:
 			set_nn_dist(moldyn,lc);
 			ret=cubic_init(a,b,c,lc,atom,&orig);
+			strcpy(name,"cubic");
 			break;
 		case FCC:
 			if(!origin)
 				v3_scale(&orig,&orig,0.5);
 			set_nn_dist(moldyn,0.5*sqrt(2.0)*lc);
 			ret=fcc_init(a,b,c,lc,atom,&orig);
+			strcpy(name,"fcc");
 			break;
 		case DIAMOND:
 			if(!origin)
 				v3_scale(&orig,&orig,0.25);
 			set_nn_dist(moldyn,0.25*sqrt(3.0)*lc);
 			ret=diamond_init(a,b,c,lc,atom,&orig);
+			strcpy(name,"diamond");
 			break;
 		default:
 			printf("unknown lattice type (%02x)\n",type);
@@ -636,7 +640,7 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
 	}
 
 	moldyn->count+=new;
-	printf("[moldyn] created lattice with %d atoms\n",new);
+	printf("[moldyn] created %s lattice with %d atoms\n",name,new);
 
 	for(ret=0;ret<new;ret++) {
 		atom[ret].element=element;
@@ -1703,7 +1707,11 @@ int moldyn_integrate(t_moldyn *moldyn) {
 		temperature_calc(moldyn);
 		virial_sum(moldyn);
 		pressure_calc(moldyn);
-		//thermodynamic_pressure_calc(moldyn);
+		/*
+		thermodynamic_pressure_calc(moldyn);
+		printf("\n\nDEBUG: numeric pressure calc: %f\n\n",
+		       moldyn->tp/BAR);
+		*/
 
 		/* calculate fluctuations + averages */
 		average_and_fluctuation_calc(moldyn);
@@ -2414,9 +2422,6 @@ int process_2b_bonds(t_moldyn *moldyn,void *data,
 	t_list *this;
 
 	lc=&(moldyn->lc);
-
-	link_cell_init(moldyn,VERBOSE);
-
 	itom=moldyn->atom;
 	
 	for(i=0;i<moldyn->count;i++) {