X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=mdrun.c;h=1bf983d883a924a958131570fec2e7da13d76a9c;hb=7b4610a1a7f7a27c866bf85815c63aeff17978dc;hp=bd70d007ab1f430e031de6b879aface7dd5713f3;hpb=a16579f010cb5d53b7bf44e854089019ab9b1df0;p=physik%2Fposic.git

diff --git a/mdrun.c b/mdrun.c
index bd70d00..1bf983d 100644
--- a/mdrun.c
+++ b/mdrun.c
@@ -308,10 +308,12 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 					fp.lz=atoi(word[++i]);
 					fp.lc=atof(word[++i]);
 					mdrun->lc=fp.lc;
+					continue;
 				}
 				if(!strncmp(word[i],"eb",2)) {
 					fp.fill_element=atoi(word[++i]);
 					fp.fill_brand=atoi(word[++i]);
+					continue;
 				}
 				if(word[i][0]=='p') {
 					i+=1;
@@ -347,6 +349,7 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 						fp.p_params.d.y=atof(word[++i]);
 						fp.p_params.d.z=atof(word[++i]);
 					}
+					continue;
 				}
 				if(word[i][0]=='d') {
 					switch(word[++i][0]) {
@@ -387,6 +390,7 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 						default:
 							break;
 					}
+					continue;
 
 				}
 				i+=1;
@@ -463,7 +467,9 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 			csp.type=0;
 			for(i=1;i<wcnt;i++) {
 				if(!strncmp(word[i],"pctrl",5)) {
-					csp.ptau=0.01/(atof(word[++i])*GPA);
+					csp.ptau=atof(word[++i]);
+					if(csp.ptau>0)
+						csp.ptau=0.01/(csp.ptau*GPA);
 					csp.type|=CHSATTR_PCTRL;
 				}
 				if(!strncmp(word[i],"tctrl",5)) {
@@ -1056,13 +1062,13 @@ int chsattr(t_moldyn *moldyn,t_mdrun *mdrun) {
 		if(csp->ptau>0)
 			set_p_scale(moldyn,P_SCALE_BERENDSEN,csp->ptau);
 		else
-			set_p_scale(moldyn,P_SCALE_BERENDSEN,csp->ptau);
+			set_p_scale(moldyn,P_SCALE_NONE,1.0);
 	}
 	if(csp->type&CHSATTR_TCTRL) {
 		if(csp->ttau>0)
 			set_t_scale(moldyn,T_SCALE_BERENDSEN,csp->ttau);
 		else
-			set_t_scale(moldyn,T_SCALE_BERENDSEN,csp->ttau);
+			set_t_scale(moldyn,T_SCALE_NONE,1.0);
 	}
 	if(csp->type&CHSATTR_PRELAX) {
 		if(csp->dp<0)
@@ -1255,8 +1261,9 @@ int mdrun_hook(void *ptr1,void *ptr2) {
 
 					create_lattice(moldyn,
 					               fp->lattice,fp->lc,
-					               mdrun->element1,
-					               DEFAULT_ATOM_ATTR,0,
+					               fp->fill_element,
+					               DEFAULT_ATOM_ATTR,
+					               fp->fill_brand,
 					               fp->lx,fp->ly,fp->lz,
 					               NULL,
 					               &(fp->p_params),