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Merge branch 'master' into collected-small-changes

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This commit is contained in:
Axel Kohlmeyer
2020-09-18 16:11:47 -04:00
parent de811db221 34ba8ec83c
commit e1397b9a88
27 changed files with 1546 additions and 299 deletions
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89
src/atom.cpp
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@ -31,6 +31,8 @@
#include "update.h"
#include "variable.h"
#include "library.h"
#include <algorithm>
#include <cstring>
@ -2506,6 +2508,8 @@ length of the data area, and a short description.
:cpp:func:`lammps_extract_atom`
\endverbatim
*
* \sa extract_datatype
*
* \param name string with the keyword of the desired property.
Typically the name of the pointer variable returned
@ -2515,6 +2519,8 @@ void *Atom::extract(const char *name)
{
// --------------------------------------------------------------------
// 4th customization section: customize by adding new variable name
// please see the following function to set the type of the data
// so that programs can detect it dynamically at run time.
/* NOTE: this array is only of length ntypes+1 */
if (strcmp(name,"mass") == 0) return (void *) mass;
@ -2583,6 +2589,89 @@ void *Atom::extract(const char *name)
return nullptr;
}
/** Provide data type info about internal data of the Atom class
*
\verbatim embed:rst
.. versionadded:: 18Sep2020
\endverbatim
*
* \sa extract
*
* \param name string with the keyword of the desired property.
* \return data type constant for desired property or -1 */
int Atom::extract_datatype(const char *name)
{
// --------------------------------------------------------------------
// 5th customization section: customize by adding new variable name
if (strcmp(name,"mass") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"id") == 0) return LAMMPS_TAGINT;
if (strcmp(name,"type") == 0) return LAMMPS_INT;
if (strcmp(name,"mask") == 0) return LAMMPS_INT;
if (strcmp(name,"image") == 0) return LAMMPS_TAGINT;
if (strcmp(name,"x") == 0) return LAMMPS_DOUBLE_2D;
if (strcmp(name,"v") == 0) return LAMMPS_DOUBLE_2D;
if (strcmp(name,"f") == 0) return LAMMPS_DOUBLE_2D;
if (strcmp(name,"molecule") == 0) return LAMMPS_TAGINT;
if (strcmp(name,"q") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"mu") == 0) return LAMMPS_DOUBLE_2D;
if (strcmp(name,"omega") == 0) return LAMMPS_DOUBLE_2D;
if (strcmp(name,"angmom") == 0) return LAMMPS_DOUBLE_2D;
if (strcmp(name,"torque") == 0) return LAMMPS_DOUBLE_2D;
if (strcmp(name,"radius") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"rmass") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"ellipsoid") == 0) return LAMMPS_INT;
if (strcmp(name,"line") == 0) return LAMMPS_INT;
if (strcmp(name,"tri") == 0) return LAMMPS_INT;
if (strcmp(name,"body") == 0) return LAMMPS_INT;
if (strcmp(name,"vfrac") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"s0") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"x0") == 0) return LAMMPS_DOUBLE_2D;
if (strcmp(name,"spin") == 0) return LAMMPS_INT;
if (strcmp(name,"eradius") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"ervel") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"erforce") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"ervelforce") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"cs") == 0) return LAMMPS_DOUBLE_2D;
if (strcmp(name,"csforce") == 0) return LAMMPS_DOUBLE_2D;
if (strcmp(name,"vforce") == 0) return LAMMPS_DOUBLE_2D;
if (strcmp(name,"etag") == 0) return LAMMPS_INT;
if (strcmp(name,"rho") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"drho") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"esph") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"desph") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"cv") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"vest") == 0) return LAMMPS_DOUBLE_2D;
// USER-MESONT package
if (strcmp(name,"length") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"buckling") == 0) return LAMMPS_INT;
if (strcmp(name,"bond_nt") == 0) return LAMMPS_TAGINT_2D;
if (strcmp(name, "contact_radius") == 0) return LAMMPS_DOUBLE;
if (strcmp(name, "smd_data_9") == 0) return LAMMPS_DOUBLE_2D;
if (strcmp(name, "smd_stress") == 0) return LAMMPS_DOUBLE_2D;
if (strcmp(name, "eff_plastic_strain") == 0) return LAMMPS_DOUBLE;
if (strcmp(name, "eff_plastic_strain_rate") == 0) return LAMMPS_DOUBLE;
if (strcmp(name, "damage") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"dpdTheta") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"edpd_temp") == 0) return LAMMPS_DOUBLE;
// end of customization section
// --------------------------------------------------------------------
return -1;
}
/* ----------------------------------------------------------------------
return # of bytes of allocated memory
call to avec tallies per-atom vectors