X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.c;h=15dcedef5fd105b05ce69e2c9d49ad5a8c4c353e;hb=f0e4c6422ec1aff0cf86597fef919335bba75c1b;hp=d3d63eb844ff7c1f0e2bd7dd59f2aa5d87d38a1f;hpb=beac6be36b6859ff09d1d5c426b762a9fb34c03d;p=physik%2Fposic.git

diff --git a/moldyn.c b/moldyn.c
index d3d63eb..15dcede 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -520,7 +520,8 @@ int moldyn_log_shutdown(t_moldyn *moldyn) {
 
 int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,
                    u8 attr,u8 brand,int a,int b,int c,t_3dvec *origin,
-                   t_part_params *p_params,t_defect_params *d_params) {
+                   t_part_params *p_params,t_defect_params *d_params,
+                   t_offset_params *o_params) {
 
 	int new,count;
 	int ret;
@@ -592,6 +593,8 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,
 
 	switch(type) {
 		case CUBIC:
+			if(o_params->use)
+				v3_add(&orig,&orig,&(o_params->o));
 			set_nn_dist(moldyn,lc);
 			ret=cubic_init(a,b,c,lc,atom,&orig,p_params,d_params);
 			strcpy(name,"cubic");
@@ -599,6 +602,8 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,
 		case FCC:
 			if(!origin)
 				v3_scale(&orig,&orig,0.5);
+			if(o_params->use)
+				v3_add(&orig,&orig,&(o_params->o));
 			set_nn_dist(moldyn,0.5*sqrt(2.0)*lc);
 			ret=fcc_init(a,b,c,lc,atom,&orig,p_params,d_params);
 			strcpy(name,"fcc");
@@ -606,6 +611,8 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,
 		case DIAMOND:
 			if(!origin)
 				v3_scale(&orig,&orig,0.25);
+			if(o_params->use)
+				v3_add(&orig,&orig,&(o_params->o));
 			set_nn_dist(moldyn,0.25*sqrt(3.0)*lc);
 			ret=diamond_init(a,b,c,lc,atom,&orig,p_params,d_params);
 			strcpy(name,"diamond");
@@ -806,8 +813,6 @@ int del_atom(t_moldyn *moldyn,int tag) {
 			case DEFECT_STYPE_DB_Z:\
 				d_o.z=d_params->od;\
 				d_d.z=d_params->dd;\
-d_d.x=0.9;\
-d_d.y=0.9;\
 				break;\
 			case DEFECT_STYPE_DB_R:\
 				break;\
@@ -2283,7 +2288,9 @@ int velocity_verlet(t_moldyn *moldyn) {
 			delta.y=-delta.x;
 		}
 #endif
+#ifndef QUENCH
 		v3_add(&(atom[i].r),&(atom[i].r),&delta);
+#endif
 		v3_scale(&delta,&(atom[i].f),h*tau_square);
 #ifdef CONSTRAINT_110_5832
 		if(i==5832) {