X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;ds=sidebyside;f=mdrun.c;h=eff1ee5ec673a02df713595f238d844af873a34a;hb=fc49c3d16b8d8e3b0dc9b502dd72612c30f5ec57;hp=8c5cf71c974f8816c58ee97805a9189d69ea7daa;hpb=0d1dfb1e5027d215fced8ca306dd658f692a2a44;p=physik%2Fposic.git diff --git a/mdrun.c b/mdrun.c index 8c5cf71..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; } @@ -630,9 +635,9 @@ int chsattr(t_moldyn *moldyn,t_mdrun *mdrun) { } if(csp->type&CHSATTR_AVGRST) { if(csp->avgrst) - mdrun->sattr|=CHSATTR_AVGRST; + mdrun->sattr|=SATTR_AVGRST; else - mdrun->sattr&=(~(CHSATTR_AVGRST)); + mdrun->sattr&=(~(SATTR_AVGRST)); } if(csp->type&CHSATTR_RSTEPS) { mdrun->relax_steps=csp->rsteps;