X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=mdrun.c;h=f402e40e1566eb198166aaa12effc443a9370310;hb=0dcc7bab1d1dbd22996c9de848ed54d5d9be656b;hp=c30ce5ffffca7738a6e851faa56defd3d27ee6da;hpb=f1645c044d628216b6b77dd899ab0de469a59175;p=physik%2Fposic.git

diff --git a/mdrun.c b/mdrun.c
index c30ce5f..f402e40 100644
--- a/mdrun.c
+++ b/mdrun.c
@@ -17,11 +17,6 @@
 #include "potentials/tersoff.h"
 #endif
 
-/* pse */
-#define PSE_MASS
-#include "pse.h"
-#undef PSE_MASS
-
 #define ME	"[mdrun]"
 
 /*
@@ -467,7 +462,9 @@ 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)) {
@@ -1060,13 +1057,13 @@ 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)