diff --git a/trimsp/TrimSPGUI/Chem.pm b/trimsp/TrimSPGUI/Chem.pm index 505195a..8e869ca 100644 --- a/trimsp/TrimSPGUI/Chem.pm +++ b/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", diff --git a/trimsp/TrimSPGUI/TrimSPGUI.pl b/trimsp/TrimSPGUI/TrimSPGUI.pl index 11e9af4..eb62af4 100644 --- a/trimsp/TrimSPGUI/TrimSPGUI.pl +++ b/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"}; - system($cmd); +# Not needed if work path is changed +# $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"}; - system($cmd); +# If we change work directory this is not needed +# $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"; @@ -1935,6 +1932,17 @@ sub 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 ("$FileBrowser"); } diff --git a/trimsp/TrimSPGUI/TrimSPGUItabs.ui.h b/trimsp/TrimSPGUI/TrimSPGUItabs.ui.h index 1e15717..399ff1d 100755 --- a/trimsp/TrimSPGUI/TrimSPGUItabs.ui.h +++ b/trimsp/TrimSPGUI/TrimSPGUItabs.ui.h @@ -253,7 +253,7 @@ void TrimSPGUI::CollectValues() void TrimSPGUI::CreateInpFile() { # use lib '$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"}; - system($cmd); +# Not needed if work path is changed +# $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"}; - system($cmd); +# If we change work directory this is not needed +# $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"); }