@@ -1,11 +1,11 @@
-/**********************************************************************
+/*************************************************************************
DaltonInputDialog - Dialog for generating Dalton input files
Jogvan Magnus Olsen
- Source code shamelessly copied from gaussianinputdialog.cpp
+ Initial source code was shamelessly copied from gaussianinputdialog.cpp
- **********************************************************************/
+ *************************************************************************/
#include "daltoninputdialog.h"
@@ -1090,7 +1090,13 @@ namespace Avogadro
natoms[natomtypes] += 1;
}
- mol << "Atomtypes=" << natomtypes << " Angstrom" << '\n';
+ mol << "Atomtypes=" << natomtypes << " Angstrom";
+
+ if (m_propType == exci) {
+ mol << " Nosymm" << '\n';
+ } else {
+ mol << '\n';
+ }
newatomtype = 0;
oldatomtype = 0;
libavogadro/src/extensions/daltoninputdialog.cpp
@@ -1,11 +1,11 @@
-/**********************************************************************
+/*************************************************************************
DaltonInputDialog - Dialog for generating Dalton input files
Jogvan Magnus Olsen
- Source code shamelessly copied from gaussianinputdialog.h
+ Initial source code was shamelessly copied from gaussianinputdialog.cpp
- **********************************************************************/
+ *************************************************************************/
#ifndef DALTONINPUTDIALOG_H
#define DALTONINPUTDIALOG_H
libavogadro/src/extensions/daltoninputdialog.h
@@ -67,12 +67,12 @@ namespace Avogadro
action->setData( InputDeckAction );
action = new QAction( this );
- action->setText( tr("EFP Selection..." ));
+ action->setText( tr("EFP Selection...", "Selection to be used as an Effective Fragment Potential in calculations" ));
m_actions.append( action );
action->setData( EFPAction );
action = new QAction( this );
- action->setText( tr("QM Selection..." ));
+ action->setText( tr("QM Selection...", "Selection to be used for Quantum Mechanical calculations" ));
m_actions.append( action );
action->setData( QMAction );
libavogadro/src/extensions/gamessextension.cpp
@@ -17,7 +17,7 @@
<item row="0" column="0">
<widget class="QTabWidget" name="modeTab">
<property name="currentIndex">
- <number>0</number>
+ <number>1</number>
</property>
<widget class="QWidget" name="basicWidget">
<attribute name="title">
@@ -427,7 +427,7 @@
</sizepolicy>
</property>
<property name="currentIndex">
- <number>0</number>
+ <number>3</number>
</property>
<widget class="QWidget" name="basisWidget">
<layout class="QGridLayout">
@@ -1897,17 +1897,20 @@
<item>
<widget class="QRadioButton" name="systemLoopRadio">
<property name="text">
- <string>Loop</string>
+ <string comment=""Loop" load balancing - set static node assignments">Loop</string>
</property>
<property name="checked">
- <bool>true</bool>
+ <bool>false</bool>
</property>
</widget>
</item>
<item>
<widget class="QRadioButton" name="systemNextRadio">
<property name="text">
- <string>Next Value</string>
+ <string comment=""Next Value" load balancing - dynamically assign nodes work">Next Value</string>
+ </property>
+ <property name="checked">
+ <bool>true</bool>
</property>
</widget>
</item>
@@ -1936,16 +1939,16 @@
</item>
<item row="2" column="1">
<widget class="QDoubleSpinBox" name="systemDDIDouble">
- <property name="maximum">
- <double>1000</double>
- </property>
+ <property name="maximum">
+ <double>1000.000000000000000</double>
+ </property>
</widget>
</item>
<item row="1" column="1">
<widget class="QDoubleSpinBox" name="systemMemoryDouble">
- <property name="maximum">
- <double>1000</double>
- </property>
+ <property name="maximum">
+ <double>1000.000000000000000</double>
+ </property>
</widget>
</item>
<item row="0" column="1">
libavogadro/src/extensions/gamessinputdialog.ui
093e11ac4c5715174e407c1bd664945bcb68a648
dd3e93b5edbea1fa74186bc3675b0b94eeb524f6
Geoff Hutchison
babel@geoffhutchison.net
http://github.com/dlonie/avogadro/commit/c8d9089189a245590058dbbd4fcafd62a37fd8c1
c8d9089189a245590058dbbd4fcafd62a37fd8c1
2009-10-19T18:07:02-07:00
2009-10-19T18:07:02-07:00
Merge branch 'master' of git@github.com:ghutchis/avogadro
6650553a9da727ad6cd02187ce8543d9c6d4061e
Geoff Hutchison
babel@geoffhutchison.net