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more verbose insertion + d2 fix
[physik/posic.git]
/
mdrun.c
diff --git
a/mdrun.c
b/mdrun.c
index
31abd1c
..
eff1ee5
100644
(file)
--- a/
mdrun.c
+++ b/
mdrun.c
@@
-402,8
+402,10
@@
int mdrun_parse_config(t_mdrun *mdrun) {
}
}
// only rand mode by now
}
}
// only rand mode by now
- if(word[8][0]=='t')
+ if(word[8][0]=='t')
{
iap.type=INS_TOTAL;
iap.type=INS_TOTAL;
+ iap.cr=atof(word[9]);
+ }
else {
iap.type=INS_REGION;
iap.x0=atof(word[8]);
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.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);
}
}
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);
}
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;
}
cnt+=1;
}