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more work on read_data and write_data

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This commit is contained in:
Steve Plimpton
2023-09-13 13:29:37 -06:00
parent c7e794146f
commit e5f3fcbbf4
18 changed files with 488 additions and 14 deletions
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43
src/SPIN/atom_vec_spin.cpp
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@ -25,6 +25,7 @@
#include "atom.h"
#include "domain.h"
#include "memory.h"
#include <cmath>
#include <cstring>
@ -41,6 +42,8 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp)
atom->sp_flag = 1;
sp_hold = nullptr;
// strings with peratom variables to include in each AtomVec method
// strings cannot contain fields in corresponding AtomVec default strings
// order of fields in a string does not matter
@ -106,10 +109,46 @@ void AtomVecSpin::data_atom_post(int ilocal)
child class operates on spin vector sp
------------------------------------------------------------------------- */
void AtomVecSpin::data_general_to_restricted(int nlocal_previous, int nlocal)
void AtomVecSpin::read_data_general_to_restricted(int nlocal_previous, int nlocal)
{
AtomVec::data_general_to_restricted(nlocal_previous, nlocal);
AtomVec::read_data_general_to_restricted(nlocal_previous, nlocal);
for (int i = nlocal_previous; i < nlocal; i++)
domain->general_to_restricted_vector(sp[i]);
}
/* ----------------------------------------------------------------------
convert info output by write_data from restricted to general triclinic
parent class operates on x and data from Velocities section of data file
child class operates on spin vector sp
------------------------------------------------------------------------- */
void AtomVecSpin::write_data_restricted_to_general()
{
AtomVec::write_data_restricted_to_general();
int nlocal = atom->nlocal;
memory->create(sp_hold,nlocal,3,"atomvec:sp_hold");
if (nlocal) memcpy(&sp_hold[0][0],&sp[0][0],3*nlocal*sizeof(double));
for (int i = 0; i < nlocal; i++)
domain->restricted_to_general_vector(sp[i]);
}
/* ----------------------------------------------------------------------
restore info output by write_data to restricted triclinic
original data is in "hold" arrays
parent class operates on x and data from Velocities section of data file
child class operates on spin vector sp
------------------------------------------------------------------------- */
void AtomVecSpin::write_data_restore_restricted()
{
AtomVec::write_data_restore_restricted();
if (!sp_hold) return;
int nlocal = atom->nlocal;
memcpy(&sp[0][0],&sp_hold[0][0],3*nlocal*sizeof(double));
memory->destroy(sp_hold);
sp_hold = nullptr;
}