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update LAMMPS GUI to version 1.2

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This commit is contained in:
Axel Kohlmeyer
2023-08-16 02:33:18 -04:00
parent e32ae65aa1
commit 088ff4ad27
80 changed files with 3779 additions and 538 deletions
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63
tools/lammps-gui/lammpswrapper.cpp
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@ -23,13 +23,13 @@ LammpsWrapper::LammpsWrapper() : lammps_handle(nullptr), plugin_handle(nullptr)
void LammpsWrapper::open(int narg, char **args)
{
if (!lammps_handle) {
// since there may only be one LAMMPS instance in LAMMPS GUI we don't open a second
if (lammps_handle) return;
#if defined(LAMMPS_GUI_USE_PLUGIN)
lammps_handle = ((liblammpsplugin_t *)plugin_handle)->open_no_mpi(narg, args, nullptr);
lammps_handle = ((liblammpsplugin_t *)plugin_handle)->open_no_mpi(narg, args, nullptr);
#else
lammps_handle = lammps_open_no_mpi(narg, args, nullptr);
lammps_handle = lammps_open_no_mpi(narg, args, nullptr);
#endif
}
}
int LammpsWrapper::extract_setting(const char *keyword)
@ -39,7 +39,33 @@ int LammpsWrapper::extract_setting(const char *keyword)
#if defined(LAMMPS_GUI_USE_PLUGIN)
val = ((liblammpsplugin_t *)plugin_handle)->extract_setting(lammps_handle, keyword);
#else
val = lammps_extract_setting(lammps_handle, keyword);
val = lammps_extract_setting(lammps_handle, keyword);
#endif
}
return val;
}
int LammpsWrapper::id_count(const char *keyword)
{
int val = 0;
if (lammps_handle) {
#if defined(LAMMPS_GUI_USE_PLUGIN)
val = ((liblammpsplugin_t *)plugin_handle)->id_count(lammps_handle, keyword);
#else
val = lammps_id_count(lammps_handle, keyword);
#endif
}
return val;
}
int LammpsWrapper::id_name(const char *keyword, int idx, char *buf, int len)
{
int val = 0;
if (lammps_handle) {
#if defined(LAMMPS_GUI_USE_PLUGIN)
val = ((liblammpsplugin_t *)plugin_handle)->id_name(lammps_handle, keyword, idx, buf, len);
#else
val = lammps_id_name(lammps_handle, keyword, idx, buf, len);
#endif
}
return val;
@ -52,12 +78,25 @@ double LammpsWrapper::get_thermo(const char *keyword)
#if defined(LAMMPS_GUI_USE_PLUGIN)
val = ((liblammpsplugin_t *)plugin_handle)->get_thermo(lammps_handle, keyword);
#else
val = lammps_get_thermo(lammps_handle, keyword);
val = lammps_get_thermo(lammps_handle, keyword);
#endif
}
return val;
}
void *LammpsWrapper::last_thermo(const char *keyword, int index)
{
void *ptr = nullptr;
if (lammps_handle) {
#if defined(LAMMPS_GUI_USE_PLUGIN)
ptr = ((liblammpsplugin_t *)plugin_handle)->last_thermo(lammps_handle, keyword, index);
#else
ptr = lammps_last_thermo(lammps_handle, keyword, index);
#endif
}
return ptr;
}
bool LammpsWrapper::is_running()
{
int val = 0;
@ -65,7 +104,7 @@ bool LammpsWrapper::is_running()
#if defined(LAMMPS_GUI_USE_PLUGIN)
val = ((liblammpsplugin_t *)plugin_handle)->is_running(lammps_handle);
#else
val = lammps_is_running(lammps_handle);
val = lammps_is_running(lammps_handle);
#endif
}
return val != 0;
@ -103,6 +142,7 @@ bool LammpsWrapper::has_error() const
#endif
}
// may be called with null handle. returns global error then.
int LammpsWrapper::get_last_error_message(char *buf, int buflen)
{
#if defined(LAMMPS_GUI_USE_PLUGIN)
@ -115,9 +155,9 @@ int LammpsWrapper::get_last_error_message(char *buf, int buflen)
void LammpsWrapper::force_timeout()
{
#if defined(LAMMPS_GUI_USE_PLUGIN)
((liblammpsplugin_t *)plugin_handle)->force_timeout(lammps_handle);
if (lammps_handle) ((liblammpsplugin_t *)plugin_handle)->force_timeout(lammps_handle);
#else
lammps_force_timeout(lammps_handle);
if (lammps_handle) lammps_force_timeout(lammps_handle);
#endif
}
@ -188,7 +228,10 @@ bool LammpsWrapper::has_plugin() const
bool LammpsWrapper::load_lib(const char *libfile)
{
if (plugin_handle) liblammpsplugin_release((liblammpsplugin_t *)plugin_handle);
if (plugin_handle) {
close();
liblammpsplugin_release((liblammpsplugin_t *)plugin_handle);
}
plugin_handle = liblammpsplugin_load(libfile);
if (!plugin_handle) return false;
if (((liblammpsplugin_t *)plugin_handle)->abiversion != LAMMPSPLUGIN_ABI_VERSION) {