- r.x=rand_get_double(&(md->random))*md->dim.x;
- r.y=rand_get_double(&(md->random))*md->dim.y;
- r.z=rand_get_double(&(md->random))*md->dim.z;
- for(i=0;i<md->count;i++) {
- atom=&(md->atom[i]);
+#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;
+ moldyn->atom[4372].r.x=(-0.5+0.125+0.125)*ALBE_LC_SI;
+ moldyn->atom[4372].r.y=(-0.5+0.125+0.125)*ALBE_LC_SI;
+#endif
+#ifdef INS_001DB
+ // 001 dumbbell
+ r.x=(-0.5+0.25)*ALBE_LC_SI;
+ r.y=(-0.5+0.25)*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
+ r.x=INS_UX*ALBE_LC_SI;
+ r.y=INS_UY*ALBE_LC_SI;
+ r.z=INS_UZ*ALBE_LC_SI;
+#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;
+ r.y+=INS_OFFSET;
+ r.z+=INS_OFFSET;
+ /* assume valid coordinates */
+ run=0;
+ dmin=10000000000.0; // for sure too high!
+ for(i=0;i<moldyn->count;i++) {
+ atom=&(moldyn->atom[i]);