Changeset 09f4dc for util

Timestamp:

Jul 23, 2009, 9:14:18 AM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

3b470f

Parents:

2218dca (diff), 6ce722 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'HessianMatrix'

Location:

util/src

Files:

• AdaptiveANOVA.sh.in (modified) (1 diff)
• CalculateDensity.sh.in (modified) (1 diff)
• CalculateMass.sh.in (modified) (1 diff)
• CreateFromXYZ.sh.in (modified) (1 diff)
• SortByRings.sh.in (modified) (1 diff)

util/src/AdaptiveANOVA.sh.in

@@ -3 +3 @@
 # Performs an adaptive simulation with molecuilder
 
-exec_prefix="/mount/bespin/heber/workspace/ESPACK/bin/"
+exec_prefix=@prefix@
 MOLECUILDER="$exec_prefix/molecuilder"
 JOINER="$exec_prefix/joiner"

util/src/CalculateDensity.sh.in

@@ -3 +3 @@
 # calculates the density of a molecule contained in a espack config file
 
-MOLECUILDER="/home/heber/workspace/ESPACK/bin/molecuilder"
+MOLECUILDER="@bindir@/molecuilder"
 
 if [ -z $1 ]; then

util/src/CalculateMass.sh.in

@@ -3 +3 @@
 # calculates mass of a molecule in a XYZ file
 
-ELEMENTSDB="/home/heber/workspace/ESPACK/bin/elements.db"
+ELEMENTSDB="@bindir@/elements.db"
 
 if [ -z "$1" ]; then

util/src/CreateFromXYZ.sh.in

@@ -11 +11 @@
 exec_prefix=@prefix@
 molecuilder=@bindir@
-pseudopot="${exec_prefix}/defaults/pseudopot"
+pseudopot="${exec_prefix}/../pcp/pseudopot"
 
 echo "Target dir is ${pfad}, using xyz file ${mol}."

util/src/SortByRings.sh.in

@@ -50 +50 @@
 lines=(`cat <$file`)
 map=(`cat <MoleculesRingSorted.dat`)
-i=0
+i=1
+echo "${lines[0]}" >>${file}_sorted
 while [ $i -lt ${#lines[@]} ]; do
-        let j=`echo ${map[$i]}  | awk -F" " {'print $1'}`
         #echo "lines: ${lines[$i]}"
         #echo "Map: ${map[$i]} -> $i"
-        name=`echo "${lines[$j]}" | awk -F" " {'print $1'}`
-        echo -e -n "$name\t$i\t" >> ${file}_sorted
-        echo "${lines[$j]}" | sed -e "s#[0-9a-zA-Z,_\-]*\t[0-9]*\t##" >>${file}_sorted
+        let j=`echo ${map[$i]}  | awk -F" " {'print $1'}`
+        name=`echo "${lines[$j]}" | awk -F" " {'print $2'}`
+        echo -e -n "$i\t$name\t" >> ${file}_sorted
+        echo "${lines[$j]}" | sed -e "s#[0-9]*\t[0-9a-zA-Z,_\-]*\t##" >>${file}_sorted
         let i=$i+1
 done