From: hackbard 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