X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.c;h=82ae543c073457a47372253f6c238f76d1bfe6b5;hb=0d1dfb1e5027d215fced8ca306dd658f692a2a44;hp=b52d51d4b790728b9e14f1fd38f48ebd41c8a7b2;hpb=61d24d027511c3e96b2f94558dc1b31c72725767;p=physik%2Fposic.git

diff --git a/moldyn.c b/moldyn.c
index b52d51d..82ae543 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -79,6 +79,52 @@ static char *pse_col[]={
 	"Ar",
 };
 
+/*
+static double pse_mass[]={
+	0,
+	0,
+	0,
+	0,
+	0,
+	0,
+	M_C,
+	0,
+	0,
+	0,
+	0,
+	0,
+	0,
+	0,
+	M_SI,
+	0,
+	0,
+	0,
+	0,
+};
+
+static double pse_lc[]={
+	0,
+	0,
+	0,
+	0,
+	0,
+	0,
+	LC_C,
+	0,
+	0,
+	0,
+	0,
+	0,
+	0,
+	0,
+	LC_SI,
+	0,
+	0,
+	0,
+	0,
+};
+*/
+
 /*
  * the moldyn functions
  */
@@ -156,6 +202,38 @@ int set_pressure(t_moldyn *moldyn,double p_ref) {
 	return 0;
 }
 
+int set_p_scale(t_moldyn *moldyn,u8 ptype,double ptc) {
+
+	moldyn->pt_scale&=(~(P_SCALE_MASK));
+	moldyn->pt_scale|=ptype;
+	moldyn->p_tc=ptc;
+
+	printf("[moldyn] p/t scaling:\n");
+
+	printf("  p: %s",ptype?"yes":"no ");
+	if(ptype)
+		printf(" | type: %02x | factor: %f",ptype,ptc);
+	printf("\n");
+
+	return 0;
+}
+
+int set_t_scale(t_moldyn *moldyn,u8 ttype,double ttc) {
+
+	moldyn->pt_scale&=(~(T_SCALE_MASK));
+	moldyn->pt_scale|=ttype;
+	moldyn->t_tc=ttc;
+
+	printf("[moldyn] p/t scaling:\n");
+
+	printf("  t: %s",ttype?"yes":"no ");
+	if(ttype)
+		printf(" | type: %02x | factor: %f",ttype,ttc);
+	printf("\n");
+
+	return 0;
+}
+
 int set_pt_scale(t_moldyn *moldyn,u8 ptype,double ptc,u8 ttype,double ttc) {
 
 	moldyn->pt_scale=(ptype|ttype);
@@ -496,6 +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;
@@ -530,18 +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);
@@ -558,7 +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;
@@ -1625,7 +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);
@@ -2336,9 +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++) {