From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Tue, 29 Apr 2008 18:55:34 +0000 (+0200)
Subject: stupid unit mistake prelax dp
X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=fcff5c32dd93b974117e82c6d3c92087f6a099dd;p=physik%2Fposic.git

stupid unit mistake prelax dp
---

diff --git a/mdrun.c b/mdrun.c
index eff1ee5..d875822 100644
--- 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.dp=atof(word[++i]);
+					csp.dp=atof(word[++i])*BAR;
 					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;
 
-	if(!(mdrun->sattr&SATTR_PRELAX))
+	if(!(mdrun->sattr&SATTR_PRELAX)) {
+printf("##### gleich raus!\n");
 		return TRUE;
+	}
 
 	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;
 
+printf("##### nach check raus (%f/%f)!\n",delta,mdrun->dp);
 	return TRUE;
 }
 
@@ -682,8 +685,8 @@ int mdrun_hook(void *ptr1,void *ptr2) {
 	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");