From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Tue, 29 Apr 2008 15:24:19 +0000 (+0200)
Subject: avgrst fix + introduced px,py,pz into moldyn (for future use)
X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=1bcee27b60522025d3f43ad02347c413f6030698;p=physik%2Fposic.git

avgrst fix + introduced px,py,pz into moldyn (for future use)
---

diff --git a/mdrun.c b/mdrun.c
index 8c5cf71..31abd1c 100644
--- a/mdrun.c
+++ b/mdrun.c
@@ -630,9 +630,9 @@ int chsattr(t_moldyn *moldyn,t_mdrun *mdrun) {
 	}
 	if(csp->type&CHSATTR_AVGRST) {
 		if(csp->avgrst)
-			mdrun->sattr|=CHSATTR_AVGRST;
+			mdrun->sattr|=SATTR_AVGRST;
 		else
-			mdrun->sattr&=(~(CHSATTR_AVGRST));
+			mdrun->sattr&=(~(SATTR_AVGRST));
 	}
 	if(csp->type&CHSATTR_RSTEPS) {
 		mdrun->relax_steps=csp->rsteps;
diff --git a/moldyn.h b/moldyn.h
index 0f37a35..cd7c5d0 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -145,6 +145,7 @@ typedef struct s_moldyn {
 
 	double p_ref;		/* reference pressure */
 	double p;		/* actual pressure (computed by virial) */
+	double px,py,pz;	/* components of pressure */
 	double p_sum;		/* sum over all p */
 	double p_avg;		/* average value of p */
 
diff --git a/runmd b/runmd
index c09780c..5db09fd 100755
--- a/runmd
+++ b/runmd
@@ -12,6 +12,8 @@ fi
 
 ./clean $1
 
+cp -v config $1/config
+
 ./mdrun -c ./config -s $1
 
 if [ "$?" == "0" ]; then
@@ -30,8 +32,5 @@ if [ "$?" == "0" ]; then
 		# old rasmol
 		#rasmol -32 -nodisplay < $1/visualize.scr > /dev/null 2>&1
 		./ppm2avi $1
-
-		# copy config
-		cp -v config $1/config
 	fi
 fi
diff --git a/runmd_rx200 b/runmd_rx200
index 1bf24f8..9368141 100755
--- a/runmd_rx200
+++ b/runmd_rx200
@@ -7,8 +7,11 @@ if [ ! -f ./config ]; then
 fi
 
 [ ! -d $1 ] && mkdir $1
+
 ./clean $1
 
+cp -v config $1/config
+
 # create run file
 rf=`basename $1`
 cat > run_$rf <<-EOF
@@ -37,8 +40,5 @@ if [ "$?" == "0" ]; then
 		# old rasmol
 		#rasmol -32 -nodisplay < $1/visualize.scr > /dev/null 2>&1
 		#./ppm2avi $1
-
-		# copy config and main prog
-		cp -v config $1/config
 	fi
 fi