Changeset 0779a9 for util

Timestamp:

Jun 13, 2008, 2:26:50 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

1f9f1b

Parents:

3f0c46

Message:

some mor changes to fine-tune the cluster generation.

Sadly, VolumeOfConvexEnvelope() is not robust/stable, with Ratio1.4-1/1800K/compundH.*.xyz no usable convex envelope was found but points were connected right through the cluster.

Location:

util/src

Files:

• CalculateDensity.sh (modified) (2 diffs)
• CalculateMass.sh (modified) (1 diff)

util/src/CalculateDensity.sh

@@ -2 +2 @@
 #
 # calculates the density of a molecule contained in a espack config file
+
+MOLECUILDER="/home/heber/workspace/ESPACK/bin/molecuilder"
 
 if [ -z $1 ]; then
@@ -9 +11 @@
 else
         config=$1
+        if [ ! -e $config ]; then
+                echo "Config file $config does not exist!"
+                exit 1
+        fi
+fi
+
+# if xyz is missing, call molecuilder to create it
+if [ ! -e ${config}.xyz ]; then
+        echo "Config xyz file ${config}.xyz does not exist, creating it"
+        $MOLECUILDER ${config} -t 0. 0. 0.
 fi
 

util/src/CalculateMass.sh

@@ -10 +10 @@
 else
         XYZ="$1"
+        if [ ! -e $XYZ ]; then
+                echo "The xyz file $XYZ does not exist!"
+                exit 1
+        fi      
 fi
+
+# check for db presence
+if [ ! -e $ELEMENTSDB ]; then
+        echo "The database file $ELEMENTSDB does not exist!"
+        exit 1
+fi      
 
 elements=(`grep -v ^# ${ELEMENTSDB} | awk -F" " {'print $2'}`)