From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Tue, 29 Apr 2008 16:08:33 +0000 (+0200)
Subject: more verbose insertion + d2 fix
X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=fc49c3d16b8d8e3b0dc9b502dd72612c30f5ec57;p=physik%2Fposic.git

more verbose insertion + d2 fix
---

diff --git a/config.default b/config.default
index 74e4997..ecc87fc 100644
--- a/config.default
+++ b/config.default
@@ -20,7 +20,7 @@ pbc 1 1 1
 
 ## temperature / pressure ##
 
-temperature 0.0
+temperature 723
 pressure 0.0
 
 ## initial lattice ##
@@ -46,8 +46,8 @@ sattr pctrl 100.0 tctrl 100.0 prelax 1.0 trelax 1.0 rsteps 100 avgrst 1
 
 ## more stages ##
 
-stage ins_atoms 10 1 14 0 vh123 rand -5.5 -5.5 -5.5 5.5 5.5 5.5
-stage ins_atoms 1 1 6 1 vh123 rand 0 0 0 5.429 5.429 5.429
+stage ins_atoms 10 1 14 0 vh123 rand -5.5 -5.5 -5.5 5.5 5.5 5.5 1.5
+stage ins_atoms 1 1 6 1 vh123 rand -2.715 -2.715 -2.715 2.715 2.715 2.715 1.5
 stage continue 10000
 #stage anneal 723 -1.0
 
diff --git a/mdrun.c b/mdrun.c
index 31abd1c..eff1ee5 100644
--- a/mdrun.c
+++ b/mdrun.c
@@ -402,8 +402,10 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 					}
 				}
 				// only rand mode by now
-				if(word[8][0]=='t')
+				if(word[8][0]=='t') {
 					iap.type=INS_TOTAL;
+					iap.cr=atof(word[9]);
+				}
 				else {
 					iap.type=INS_REGION;
 					iap.x0=atof(word[8]);
@@ -412,6 +414,7 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 					iap.x1=atof(word[11]);
 					iap.y1=atof(word[12]);
 					iap.z1=atof(word[13]);
+					iap.cr=atof(word[14]);
 				}
 				add_stage(mdrun,STAGE_INSERT_ATOMS,&iap);
 			}
@@ -550,8 +553,10 @@ int insert_atoms(t_moldyn *moldyn,t_mdrun *mdrun) {
 		}
 		add_atom(moldyn,iap->element,pse_mass[iap->element],
 		         iap->brand,iap->attr,&r,&v);
-		printf("%s atom inserted: %f %f %f | d squared = %f\n",
-		       ME,r.x,r.y,r.z,dmin);
+		printf("%s atom inserted (%d/%d): %f %f %f\n",
+		       ME,(iap->cnt_steps+1)*iap->ins_atoms,
+		       iap->ins_steps*iap->ins_atoms,r.x,r.y,r.z);
+		printf("  -> d2 = %f/%f\n",dmin,iap->cr*iap->cr);
 		cnt+=1;
 	}