X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;fp=sic.c;h=cea4c3934c823a4b6d1003c1de3cb1d04a956512;hb=f939e7a6413390ca309302bb145434d68daeca10;hp=fb20a568383b7c490df20b83dd44fc4ebea21430;hpb=c9e778152687b08b5f2126427d940b75f3d96872;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index fb20a56..cea4c39 100644
--- a/sic.c
+++ b/sic.c
@@ -51,32 +51,32 @@ int insert_atoms(t_moldyn *moldyn) {
 	for(j=0;j<INS_ATOMS;j++) {
 		run=1;
 		while(run) {
+#ifdef INS_TETRA
 			// tetrahedral
-			/*
 			r.x=0.0;
 			r.y=0.0;
 			r.z=0.0;
-			*/
+#endif
+#ifdef INS_HEXA
 			// hexagonal
-			/*
 			r.x=-1.0/8.0*ALBE_LC_SI;
 			r.y=-1.0/8.0*ALBE_LC_SI;
 			r.z=1.0/8.0*ALBE_LC_SI;
-			*/
+#endif
+#ifdef INS_110DB
 			// 110 dumbbell
-			/*
 			r.x=(-0.5+0.25+0.125)*ALBE_LC_SI;
 			r.y=(-0.5+0.25+0.125)*ALBE_LC_SI;
 			r.z=(-0.5+0.25)*ALBE_LC_SI;
 			md->atom[4372].r.x=(-0.5+0.125+0.125)*ALBE_LC_SI;
 			md->atom[4372].r.y=(-0.5+0.125+0.125)*ALBE_LC_SI;
-			*/
+#endif
+#ifdef INS_RAND
 			// random
-			//
 			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
 			// offset
 			r.x+=INS_OFFSET;
 			r.y+=INS_OFFSET;
@@ -101,8 +101,7 @@ int insert_atoms(t_moldyn *moldyn) {
 		}
 		add_atom(moldyn,INS_TYPE,INS_MASS,INS_BRAND,
 		         ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|\
-			 //ATOM_ATTR_HB|ATOM_ATTR_VB,
-			 ATOM_ATTR_HB,
+			 INS_ATTR,
 		         &r,&v);
 		printf(" %02d: atom %d | %f %f %f | %f\n",
 		       j,moldyn->count-1,r.x,r.y,r.z,dmin);
@@ -164,7 +163,7 @@ int sic_hook(void *moldyn,void *hook_params) {
 			dt=md->t_avg-md->t_ref;
 			if(dt<0)
 				dt=-dt;
-			if(dt>INS_DELTA_TC)
+			if(dt>POST_DELTA_TC)
 				break;
 			/* decrease temperature */
 			hp->postrun_count+=1;