[Vlab-commit] SF.net SVN: vlab:[1187] trunk/vlab/services/project-executor/src/main/ resources/scripts

[<das...@us...>]

Revision: 1187
          http://vlab.svn.sourceforge.net/vlab/?rev=1187&view=rev
Author:   dasil014
Date:     2008-10-29 20:43:57 +0000 (Wed, 29 Oct 2008)

Log Message:
-----------
Fixed some bugs to deal with negative frequency on final results of high temperature

Modified Paths:
--------------
    trunk/vlab/services/project-executor/src/main/resources/scripts/r_filter_direct_final.sh
    trunk/vlab/services/project-executor/src/main/resources/scripts/zipFile2.sh

Modified: trunk/vlab/services/project-executor/src/main/resources/scripts/r_filter_direct_final.sh
===================================================================
--- trunk/vlab/services/project-executor/src/main/resources/scripts/r_filter_direct_final.sh	2008-10-29 20:40:51 UTC (rev 1186)
+++ trunk/vlab/services/project-executor/src/main/resources/scripts/r_filter_direct_final.sh	2008-10-29 20:43:57 UTC (rev 1187)
@@ -8,19 +8,13 @@
   FILEMODES="matdyn"
 
   STARTCOUNT=1
+
+  rm phon
   
-  
-	echo "XXX"   > phon
-	echo "YYY"  >> phon
-	echo "Number of volumes (nv), q-vectors (nq), normal modes (np), formula units(nm):"  >> phon
-  
 # Counts the number of directories ( = Num. of Volumes)
   countfiles=$STARTCOUNT
   DDIR="__CC5f_$countfiles"
 
-  cp $DDIR/__qpoints ./qpw
-  awk ' {print "   " $2 "   " $3 "   " $4 "   " $5}' qpw > __qp_listW__
-  
   while [ -d $DDIR ]; do
     
     countfiles=$(( $countfiles + 1 ))
@@ -29,23 +23,19 @@
   done
 
   countvolumes=$(( $countfiles - 1 ))
-
-  count_q=`cat __qp_listW__ | wc -l`
   
-  sed 's/=/ = /' __CC5f_1/__p1_1/Pwscf_Input2  >  __midf1  
-  count_modes=`awk '/nat/ {print $3}' __midf1 | tail -n 1`
-
-  count_modes2=$(( $count_modes * 3 )) 
-
-  echo "  " $countvolumes "  " $count_q "  " $count_modes2 "  1" >> phon
-  
   countfiles=$STARTCOUNT
   DDIR="__CC5f_$countfiles"
- 
+  
   while [ -d $DDIR  ]; do
     
     cd    $DDIR
+    
+    if [ -f Phon_Vol  ]; then
+      rm Phon_Vol
+    fi
 
+    
     countphdir=1
     phDIR=__p$countfiles"_"$countphdir
 
@@ -64,11 +54,13 @@
          /exit/   { print "";
                     P=0.1*P;
                     print "P=  " P "   V=  " V "   E=  " E; 
-                  }' cellvol_loc2 >> phon_loc
+                  }' cellvol_loc2 >> Phon_Vol
                   
-    cat phon_loc >> ../phon
-    rm cellvol_loc1 cellvol_loc2 phon_loc
+    rm cellvol_loc1 cellvol_loc2 
+    
+    echo "$DDIR"
 
+    FAILED=0
     while [ -d $phDIR ]; do
     
       cd $phDIR
@@ -79,8 +71,15 @@
       awk '/q =/   { print "    " $3 "  " $4 "  " $5;  
                      next; }' __qpts2 | tail -n 1 > phon_loc
       awk '/omega/ { print $4;}' __qpts2 >> phon_loc
-           
-      cat phon_loc >> ../../phon
+                 
+      NNN=`cat phon_loc | wc -w`
+            
+			if [ $NNN -ne 9 ]; then
+        echo "     " $phDIR "  " $NNN " <<======"
+        FAILED=$(( $FAILED + 1 ))
+			else
+        cat phon_loc >> ../Phon_Vol
+      fi
       
       rm __qpts1 __qpts2
      
@@ -90,10 +89,49 @@
       cd ..
     done
     
+    if [ $FAILED -gt 0 ]; then
+      rm Phon_Vol
+      countvolumes=$(( $countvolumes - 1 ))
+    fi
+    
     cd ..
+    
     countfiles=$(( $countfiles + 1 ))
     DDIR="__CC5f_$countfiles"
 
+  done  
+  
+	echo "XXX"   > phon
+	echo "YYY"  >> phon
+	echo "Number of volumes (nv), q-vectors (nq), normal modes (np), formula units(nm):"  >> phon
+  
+  countfiles=$STARTCOUNT
+  DDIR="__CC5f_$countfiles"
+
+  cp $DDIR/__qpoints ./qpw
+  awk ' {print "   " $2 "   " $3 "   " $4 "   " $5}' qpw > __qp_listW__
+  
+  count_q=`cat __qp_listW__ | wc -l`
+  
+  sed 's/=/ = /' __CC5f_1/__p1_1/Pwscf_Input2  >  __midf1  
+  count_modes=`awk '/nat/ {print $3}' __midf1 | tail -n 1`
+
+  count_modes2=$(( $count_modes * 3 )) 
+
+  echo "  " $countvolumes "  " $count_q "  " $count_modes2 "  1" >> phon
+  
+  while [ -d $DDIR  ]; do
+    
+    cd    $DDIR
+
+    if [ -f Phon_Vol ]; then
+      cat Phon_Vol >> ../phon
+    fi
+    
+    cd ..
+    countfiles=$(( $countfiles + 1 ))
+    DDIR="__CC5f_$countfiles"
+
   done
   
   echo "weight  " >> phon

Modified: trunk/vlab/services/project-executor/src/main/resources/scripts/zipFile2.sh
===================================================================
--- trunk/vlab/services/project-executor/src/main/resources/scripts/zipFile2.sh	2008-10-29 20:40:51 UTC (rev 1186)
+++ trunk/vlab/services/project-executor/src/main/resources/scripts/zipFile2.sh	2008-10-29 20:43:57 UTC (rev 1187)
@@ -1 +1 @@
-zip -r download.zip $1
+zip hightempfile.zip $1


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