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stupid unit mistake prelax dp
author
hackbard
<hackbard@sage.physik.uni-augsburg.de>
Tue, 29 Apr 2008 18:55:34 +0000
(20:55 +0200)
committer
hackbard
<hackbard@sage.physik.uni-augsburg.de>
Tue, 29 Apr 2008 18:55:34 +0000
(20:55 +0200)
mdrun.c
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diff --git
a/mdrun.c
b/mdrun.c
index
eff1ee5
..
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.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)) {
csp.type|=CHSATTR_PRELAX;
}
if(!strncmp(word[i],"trelax",6)) {
@@
-451,8
+451,10
@@
int check_pressure(t_moldyn *moldyn,t_mdrun *mdrun) {
double delta;
double delta;
- if(!(mdrun->sattr&SATTR_PRELAX))
+ if(!(mdrun->sattr&SATTR_PRELAX)) {
+printf("##### gleich raus!\n");
return TRUE;
return TRUE;
+ }
delta=moldyn->p_avg-moldyn->p_ref;
delta=moldyn->p_avg-moldyn->p_ref;
@@
-462,6
+464,7
@@
int check_pressure(t_moldyn *moldyn,t_mdrun *mdrun) {
if(delta>mdrun->dp)
return FALSE;
if(delta>mdrun->dp)
return FALSE;
+printf("##### nach check raus (%f/%f)!\n",delta,mdrun->dp);
return TRUE;
}
return TRUE;
}
@@
-682,8
+685,8
@@
int mdrun_hook(void *ptr1,void *ptr2) {
tau=mdrun->timestep;
/* check whether relaxation steps are necessary */
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");
/* be verbose */
stage_print("\n###########################\n");