From 6bd4f3d123e6989f27b3e59ad8d965e980682b28 Mon Sep 17 00:00:00 2001
From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Mon, 23 Feb 2009 12:49:02 +0100
Subject: [PATCH] fixed disable p-ctrl feature

---
 mdrun.c | 8 +++++---
 1 file changed, 5 insertions(+), 3 deletions(-)

diff --git a/mdrun.c b/mdrun.c
index c30ce5f..1bf983d 100644
--- a/mdrun.c
+++ b/mdrun.c
@@ -467,7 +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)) {
@@ -1060,13 +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)
-- 
2.20.1