stupid unit mistake prelax dp

[physik/posic.git] / mdrun.c

diff --git a/mdrun.c b/mdrun.c
index 8c5cf71..d875822 100644 (file)
--- a/mdrun.c
+++ b/mdrun.c
@@ -332,7 +332,7 @@ int mdrun_parse_config(t_mdrun *mdrun) {
                                        csp.type|=CHSATTR_TCTRL;
                                }
                                if(!strncmp(word[i],"prelax",6)) {
-                                       csp.dp=atof(word[++i]);
+                                       csp.dp=atof(word[++i])*BAR;
                                        csp.type|=CHSATTR_PRELAX;
                                }
                                if(!strncmp(word[i],"trelax",6)) {
@@ -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);
                        }
@@ -448,8 +451,10 @@ int check_pressure(t_moldyn *moldyn,t_mdrun *mdrun) {
 
        double delta;
 
-       if(!(mdrun->sattr&SATTR_PRELAX))
+       if(!(mdrun->sattr&SATTR_PRELAX)) {
+printf("##### gleich raus!\n");
                return TRUE;
+       }
 
        delta=moldyn->p_avg-moldyn->p_ref;
 
@@ -459,6 +464,7 @@ int check_pressure(t_moldyn *moldyn,t_mdrun *mdrun) {
        if(delta>mdrun->dp)
                return FALSE;
 
+printf("##### nach check raus (%f/%f)!\n",delta,mdrun->dp);
        return TRUE;
 }
 
@@ -550,8 +556,10 @@ 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 +638,9 @@ 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;
@@ -677,8 +685,8 @@ int mdrun_hook(void *ptr1,void *ptr2) {
        tau=mdrun->timestep;
 
        /* check whether relaxation steps are necessary */
-       if(!((check_pressure(moldyn,mdrun)==FALSE)|\
-            (check_temperature(moldyn,mdrun)==FALSE))) {
+       if((check_pressure(moldyn,mdrun)==TRUE)&\
+          (check_temperature(moldyn,mdrun)==TRUE)) {
        
                /* be verbose */
                stage_print("\n###########################\n");