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fixed disable p-ctrl feature
author
hackbard
<hackbard@sage.physik.uni-augsburg.de>
Mon, 23 Feb 2009 11:49:02 +0000
(12:49 +0100)
committer
hackbard
<hackbard@sage.physik.uni-augsburg.de>
Mon, 23 Feb 2009 11:49:02 +0000
(12:49 +0100)
mdrun.c
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diff --git
a/mdrun.c
b/mdrun.c
index
c30ce5f
..
1bf983d
100644
(file)
--- 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.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)) {
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
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
}
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)
}
if(csp->type&CHSATTR_PRELAX) {
if(csp->dp<0)