try using LJ sigma for particle radius in VDW mode

This commit is contained in:
Axel Kohlmeyer
2024-07-16 01:40:18 -04:00
parent 3b853adaac
commit 90dee57aae
4 changed files with 39 additions and 13 deletions

View File

@ -76,6 +76,19 @@ void *LammpsWrapper::extract_global(const char *keyword)
return val;
}
void *LammpsWrapper::extract_pair(const char *keyword)
{
void *val = nullptr;
if (lammps_handle) {
#if defined(LAMMPS_GUI_USE_PLUGIN)
val = ((liblammpsplugin_t *)plugin_handle)->extract_pair(lammps_handle, keyword);
#else
val = lammps_extract_pair(lammps_handle, keyword);
#endif
}
return val;
}
void *LammpsWrapper::extract_atom(const char *keyword)
{
void *val = nullptr;