Corrected C error in stopicru and other tweeks.

trimsp/TrimSPGUI/Chem.pm

@@ -541,7 +541,7 @@ sub Stopicru {
 	"Li",	"1.41100,1.60000,725.59998,3013.00000,0.04578",
 	"Be",	"2.24800,2.59000,966.00000,153.80000,0.03475",
 	"B",	"2.47400,2.81500,1206.00000,1060.00000,0.02855",
-	"C",	"0.00000,2.60100,1701.00000,1279.00000,0.01638",
+	"C",	"2.60100,2.60100,1701.00000,1279.00000,0.01638",
 	"N",	"2.95400,3.35000,1683.00000,1900.00000,0.02513",
 	"O",	"2.65200,3.00000,1920.00000,2000.00000,0.02230",
 	"F",	"2.08500,2.35200,2157.00000,2634.00000,0.01816",

trimsp/TrimSPGUI/TrimSPGUI.pl

@@ -1,6 +1,6 @@
 # Form implementation generated from reading ui file 'TrimSPGUItabs.ui'
 #
-# Created: Wed Sep 9 15:14:26 2009
+# Created: Mon Sep 14 15:05:11 2009
 #      by: The PerlQt User Interface Compiler (puic)
 #
 # WARNING! All changes made in this file will be lost!
@@ -1631,7 +1631,7 @@ sub CreateInpFile
 {
 
 #    use lib '$ENV{HOME}/Projects/TrimSPGUI/Chem';  
-    push @INC, "$ENV{HOME}/Projects/TrimSPGUI";
+#    push @INC, "$ENV{HOME}/Projects/TrimSPGUI";
     use Chem;
 # The proper way I think is not to have scan sequences implimented here
 # but rather call this multiple times to generate the scan
@@ -1640,7 +1640,7 @@ sub CreateInpFile
 # These will be stored in keys L1/2/3/4/5/6/7d, E, SigE and NProj, respectively.
     
 # Chemical formulas will be parsed on the fly for each layer. However, we will check if 
-# all the layers have inputs for coposition, thickness and density. If not fail and crash :)
+# all the layers have inputs for composition, thickness and density. If not fail and crash :)
     
 # Values of Z,A as well as other needed parameters are obtained from Chem.pm.
     
@@ -1828,13 +1828,6 @@ sub StartSequenceOne
     my %All = CollectValues();
     my @SValues=();
     my $cmd="";
-# Create a subdirectory where all input/output files are saved   
-    if (-d $All{"Path"}) {
-# Directory exists, do nothing
-    } else {
-	$cmd="mkdir ".$All{"Path"};
-	system($cmd);
-    }
     
 # Cleanup from old files
     if (-e "ausgabe1.inp") {
@@ -1890,11 +1883,14 @@ sub StartSequenceOne
 	    system($cmd);
 	    $Progress=$Progress+90/$#SValues;
 	    Progress->setProgress($Progress);
+	    Progress->update();
+	    
 	    foreach ("err","out","rge") {
 		system("mv -f ausgabe1.$_ $FILENAME.$_");
 	    }
-	    $cmd="mv -f $FILENAME.* ".$All{"Path"};
+# Not needed if work path is changed	    
-	    system($cmd);
+#	    $cmd="mv -f $FILENAME.* ".$All{"Path"};
+#	    system($cmd);
 	}
     } else {
 # For a single run
@@ -1917,8 +1913,9 @@ sub StartSequenceOne
 	}
 	$Progress=90;
 	Progress->setProgress($Progress);
-	$cmd="mv -f $FILENAME.* ".$All{"Path"};
+# If we change work directory this is not needed	
-	system($cmd);
+#	$cmd="mv -f $FILENAME.* ".$All{"Path"};
+#	system($cmd);
     }
 # Move the fort.33 file into the subdirectory and change its name
     $cmd="rm -f eingabe1.inp; mv -f fort.33 ".$All{"Path"}."/".$All{"FNPre"}."_Seq_Results.dat";
@@ -1936,6 +1933,17 @@ sub DirectoryBrowse
     if ($FileBrowser eq "") {$FileBrowser="./";}
     Path->setText($FileBrowser);
     
+ # Create a subdirectory where all input/output files are saved   
+    my $cmd="";
+    if (-d $FileBrowser) {
+# Directory exists, do nothing
+    } else {
+	$cmd="mkdir $FileBrowser";
+	system($cmd);
+    }
+# Change work directory accordingly
+    chdir ("$FileBrowser");
+
 }
 
 sub ConfirmQuit

trimsp/TrimSPGUI/TrimSPGUItabs.ui.h

@@ -253,7 +253,7 @@ void TrimSPGUI::CollectValues()
 void TrimSPGUI::CreateInpFile()
 {
 #    use lib '$ENV{HOME}/Projects/TrimSPGUI/Chem';  
-    push @INC, "$ENV{HOME}/Projects/TrimSPGUI";
+#    push @INC, "$ENV{HOME}/Projects/TrimSPGUI";
     use Chem;
 # The proper way I think is not to have scan sequences implimented here
 # but rather call this multiple times to generate the scan
@@ -262,7 +262,7 @@ void TrimSPGUI::CreateInpFile()
 # These will be stored in keys L1/2/3/4/5/6/7d, E, SigE and NProj, respectively.
     
 # Chemical formulas will be parsed on the fly for each layer. However, we will check if 
-# all the layers have inputs for coposition, thickness and density. If not fail and crash :)
+# all the layers have inputs for composition, thickness and density. If not fail and crash :)
     
 # Values of Z,A as well as other needed parameters are obtained from Chem.pm.
     
@@ -449,13 +449,6 @@ void TrimSPGUI::StartSequenceOne()
     my %All = CollectValues();
     my @SValues=();
     my $cmd="";
-# Create a subdirectory where all input/output files are saved   
-    if (-d $All{"Path"}) {
-# Directory exists, do nothing
-    } else {
-	$cmd="mkdir ".$All{"Path"};
-	system($cmd);
-    }
     
 # Cleanup from old files
     if (-e "ausgabe1.inp") {
@@ -511,11 +504,14 @@ void TrimSPGUI::StartSequenceOne()
 	    system($cmd);
 	    $Progress=$Progress+90/$#SValues;
 	    Progress->setProgress($Progress);
+	    Progress->update();
+	    
 	    foreach ("err","out","rge") {
 		system("mv -f ausgabe1.$_ $FILENAME.$_");
 	    }
-	    $cmd="mv -f $FILENAME.* ".$All{"Path"};
+# Not needed if work path is changed	    
-	    system($cmd);
+#	    $cmd="mv -f $FILENAME.* ".$All{"Path"};
+#	    system($cmd);
 	}
     } else {
 # For a single run
@@ -538,8 +534,9 @@ void TrimSPGUI::StartSequenceOne()
 	}
 	$Progress=90;
 	Progress->setProgress($Progress);
-	$cmd="mv -f $FILENAME.* ".$All{"Path"};
+# If we change work directory this is not needed	
-	system($cmd);
+#	$cmd="mv -f $FILENAME.* ".$All{"Path"};
+#	system($cmd);
     }
 # Move the fort.33 file into the subdirectory and change its name
     $cmd="rm -f eingabe1.inp; mv -f fort.33 ".$All{"Path"}."/".$All{"FNPre"}."_Seq_Results.dat";
@@ -555,6 +552,17 @@ void TrimSPGUI::DirectoryBrowse()
     my $FileBrowser = Qt::FileDialog::getExistingDirectory("./",this,"get existing directory","Choose a directory",1);
     if ($FileBrowser eq "") {$FileBrowser="./";}
     Path->setText($FileBrowser);
+    
+ # Create a subdirectory where all input/output files are saved   
+    my $cmd="";
+    if (-d $FileBrowser) {
+# Directory exists, do nothing
+    } else {
+	$cmd="mkdir $FileBrowser";
+	system($cmd);
+    }
+# Change work directory accordingly
+    chdir ("$FileBrowser");
 }