1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
|
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/VIEW/DIALOGS/runGAMESSDialog.h>
#include <BALL/VIEW/KERNEL/mainControl.h>
#include <BALL/VIEW/WIDGETS/datasetControl.h>
#include <QtGui/QFileDialog>
#include <QtGui/QComboBox>
#include <QtGui/QCheckBox>
#include <QtGui/QSpinBox>
#include <QtGui/QRadioButton>
#include <QtGui/QLineEdit>
namespace BALL
{
namespace VIEW
{
RunGAMESSDialog::RunGAMESSDialog(QWidget* parent, const char* name)
: RunGAMESSDialogData(parent, name)
{
}
RunGAMESSDialog::~RunGAMESSDialog()
{
}
String RunGAMESSDialog::extractValue_(const QComboBox* box)
{
String tmp(box->currentText().latin1());
return (tmp.getField(1, "()"));
}
void RunGAMESSDialog::setParameters_()
{
outfile_.clearParameters();
/** Set the Control - Group Parameters **/
outfile_.inBlock("$contrl");
outfile_.insertBlockedData("SCFTYP", extractValue_(SCFTYP));
outfile_.insertBlockedData("RUNTYP", extractValue_(RUNTYP));
outfile_.insertBlockedData("EXETYP", extractValue_(EXETYP));
outfile_.insertBlockedData("MAXIT", String( MAXIT->value()));
outfile_.insertBlockedData("ICHARG", String(ICHARG->value()));
outfile_.insertBlockedData("MULT", String( MULT->value()));
if (DO_CI->isChecked())
outfile_.insertBlockedData("CITYP", extractValue_( CCTYP));
if (DO_MP->isChecked())
outfile_.insertBlockedData("MPLEVL", extractValue_(MPLEVL));
if (DO_CC->isChecked())
outfile_.insertBlockedData("CCTYP", extractValue_( CCTYP));
/** Insert BASIS group data **/
outfile_.inBlock("$basis");
outfile_.insertBlockedData("GBASIS", extractValue_(GBASIS));
outfile_.insertBlockedData("NGAUSS", String(NGAUSS->value()));
outfile_.insertBlockedData("NDFUNC", String(NDFUNC->value()));
outfile_.insertBlockedData("NFFUNC", String(NFFUNC->value()));
if (DIFFSP->isChecked())
outfile_.insertBlockedData("DIFFSP", "TRUE");
if ( DIFFS->isChecked())
outfile_.insertBlockedData( "DIFFS", "TRUE");
}
void RunGAMESSDialog::accept()
{
String filename;
File::createTemporaryFilename(filename);
outfile_.open(filename+".inp", std::ios::out);
setParameters_();
outfile_.write(*(MainControl::getInstance(0)->getSelectedSystem()));
outfile_.close();
String GAMESSCommand = GAMESSPath->text().latin1();
GAMESSCommand += " " + filename;
Log.info() << (String)tr("Executing GAMESS") << std::endl;
system(GAMESSCommand.c_str());
Log.info() << (String)tr("Done! ") << std::endl;
File::remove(filename+".inp");
DatasetControl::getInstance(0)->addGAMESSData();
}
void RunGAMESSDialog::saveGAMESSInput()
{
QString filename = QFileDialog::getSaveFileName(MainControl::getInstance(0)->getWorkingDir().c_str());
if (filename == "")
return;
outfile_.open(filename.latin1(), std::ios::out);
setParameters_();
outfile_.write(*(MainControl::getInstance(0)->getSelectedSystem()));
outfile_.close();
}
}
}
|
