ICODE-ADC/lammps
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add overloads for automatic string style conversions

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This commit is contained in:
Axel Kohlmeyer
2024-12-28 12:31:15 -05:00
parent bbef7e3eac
commit e5ee94a13c
3 changed files with 15 additions and 6 deletions
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4
tools/lammps-gui/imageviewer.cpp
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@ -494,7 +494,7 @@ void ImageViewer::do_recenter()
"variable LAMMPSGUI_CX equal (xcm(%1,x)-xlo)/lx\n" "variable LAMMPSGUI_CX equal (xcm(%1,x)-xlo)/lx\n"
"variable LAMMPSGUI_CY equal (xcm(%1,y)-ylo)/ly\n" "variable LAMMPSGUI_CY equal (xcm(%1,y)-ylo)/ly\n"
"variable LAMMPSGUI_CZ equal (xcm(%1,z)-zlo)/lz\n").arg(group); "variable LAMMPSGUI_CZ equal (xcm(%1,z)-zlo)/lz\n").arg(group);
lammps->commands_string(commands.toLocal8Bit()); lammps->commands_string(commands);
xcenter = lammps->extract_variable("LAMMPSGUI_CX"); xcenter = lammps->extract_variable("LAMMPSGUI_CX");
ycenter = lammps->extract_variable("LAMMPSGUI_CZ"); ycenter = lammps->extract_variable("LAMMPSGUI_CZ");
zcenter = lammps->extract_variable("LAMMPSGUI_CZ"); zcenter = lammps->extract_variable("LAMMPSGUI_CZ");
@ -667,7 +667,7 @@ void ImageViewer::createImage()
settings.endGroup(); settings.endGroup();
last_dump_cmd = dumpcmd; last_dump_cmd = dumpcmd;
lammps->command(dumpcmd.toLocal8Bit()); lammps->command(dumpcmd);
QImageReader reader(dumpfile.fileName()); QImageReader reader(dumpfile.fileName());
reader.setAutoTransform(true); reader.setAutoTransform(true);

8
tools/lammps-gui/lammpsgui.cpp
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@ -493,14 +493,14 @@ void LammpsGui::start_exe()
vmdfile.write(".psf}\n"); vmdfile.write(".psf}\n");
vmdfile.close(); vmdfile.close();
args << "-e" << vmdfile.fileName(); args << "-e" << vmdfile.fileName();
lammps.command(datacmd.toLocal8Bit()); lammps.command(datacmd);
auto *vmd = new QProcess(this); auto *vmd = new QProcess(this);
vmd->start(exe, args); vmd->start(exe, args);
} }
if (exe == "ovito") { if (exe == "ovito") {
QStringList args; QStringList args;
args << datafile.fileName(); args << datafile.fileName();
lammps.command(datacmd.toLocal8Bit()); lammps.command(datacmd);
auto *ovito = new QProcess(this); auto *ovito = new QProcess(this);
ovito->start(exe, args); ovito->start(exe, args);
} }
@ -800,7 +800,7 @@ void LammpsGui::inspect_file(const QString &fileName)
start_lammps(); start_lammps();
lammps.command("clear"); lammps.command("clear");
lammps.command(QString("read_restart %1").arg(fileName).toLocal8Bit()); lammps.command(QString("read_restart %1").arg(fileName));
capturer->BeginCapture(); capturer->BeginCapture();
lammps.command("info system group compute fix"); lammps.command("info system group compute fix");
capturer->EndCapture(); capturer->EndCapture();
@ -816,7 +816,7 @@ void LammpsGui::inspect_file(const QString &fileName)
infoviewer->show(); infoviewer->show();
ilist->info = infoviewer; ilist->info = infoviewer;
dumpinfo.remove(); dumpinfo.remove();
lammps.command(QString("write_data %1 pair ij noinit").arg(infodata).toLocal8Bit()); lammps.command(QString("write_data %1 pair ij noinit").arg(infodata));
auto *dataviewer = auto *dataviewer =
new FileViewer(infodata, QString("LAMMPS-GUI: data file for %1").arg(shortName)); new FileViewer(infodata, QString("LAMMPS-GUI: data file for %1").arg(shortName));
dataviewer->show(); dataviewer->show();

9
tools/lammps-gui/lammpswrapper.h
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@ -14,6 +14,9 @@
#ifndef LAMMPSWRAPPER_H #ifndef LAMMPSWRAPPER_H
#define LAMMPSWRAPPER_H #define LAMMPSWRAPPER_H
#include <QString>
#include <string>
class LammpsWrapper { class LammpsWrapper {
public: public:
LammpsWrapper(); LammpsWrapper();
@ -23,8 +26,14 @@ public:
void close(); void close();
void finalize(); void finalize();
void file(const QString &fname) { file(fname.toStdString()); }
void file(const std::string &fname) { file(fname.c_str()); }
void file(const char *); void file(const char *);
void command(const QString &cmd) { command(cmd.toStdString()); }
void command(const std::string &cmd) { command(cmd.c_str()); }
void command(const char *); void command(const char *);
void commands_string(const QString &cmd) { commands_string(cmd.toStdString()); }
void commands_string(const std::string &cmd) { commands_string(cmd.c_str()); }
void commands_string(const char *); void commands_string(const char *);
void force_timeout(); void force_timeout();