added 001 dumbbell config + user dfefined insertion location

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 77e3c79..60df74b 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -68,8 +68,21 @@ int insert_atoms(t_moldyn *moldyn) {
                        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;
+                       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=(-0.5+0.25+0.125)*ALBE_LC_SI;
+                       moldyn->atom[4372].r.z=(-0.5+0.25-0.125)*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
@@ -126,7 +139,7 @@ int sic_hook(void *moldyn,void *hook_params) {
 
        /* switch on t scaling */
        if(md->schedule.count==0)
-               set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
+               set_pt_scale(md,0,0,T_SCALE_BERENDSEN,T_SCALE_TAU);
 
        /* my lousy state machine ! */
 
@@ -152,7 +165,7 @@ insert:
 
        /* immediately go on if no job is to be done */
        if(hp->insert_count==INS_RUNS) {
-printf("immediate insert run return!\n");
+               printf("    --- insert run return ---\n");
                hp->state=STATE_POSTRUN;
                goto postrun;
        }
@@ -179,7 +192,7 @@ postrun:
 
        /* immediately return if no job is to be done */
        if(hp->postrun_count==POST_RUNS) {
-printf("immediate post run return!\n");
+               printf("    --- post run return ---\n");
                return 0;
        }