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

diff --git a/mdrun.c b/mdrun.c
index 8c5cf71c974f8816c58ee97805a9189d69ea7daa..31abd1c069a0cbe6dd5660cbc82fae22990ef672 100644 (file)
--- 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 0f37a35cb15d6796663b12a8fb20b271fde13981..cd7c5d02b890b6fbe3374cce2de1ee05d3559e89 100644 (file)
--- 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 c09780c68380f97389194234010e8c19e5145aa7..5db09fdbb12520d8d3a90b1eaf9d6d915fd2dec9 100755 (executable)
--- 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 1bf24f88999bf8faaaf9e6ed508033317ae08849..9368141576abff90d993d7fb2fd821b37e46e250 100755 (executable)
--- 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