127 lines
4.3 KiB
C++
127 lines
4.3 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "atom_vec_dipole.h"
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#include "atom.h"
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#include "domain.h"
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#include "memory.h"
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#include <cmath>
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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AtomVecDipole::AtomVecDipole(LAMMPS *lmp) : AtomVec(lmp)
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{
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molecular = Atom::ATOMIC;
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mass_type = PER_TYPE;
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atom->q_flag = atom->mu_flag = 1;
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mu_hold = nullptr;
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// strings with peratom variables to include in each AtomVec method
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// strings cannot contain fields in corresponding AtomVec default strings
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// order of fields in a string does not matter
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// except: fields_data_atom & fields_data_vel must match data file
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fields_grow = {"q", "mu"};
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fields_copy = {"q", "mu"};
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fields_comm = {"mu3"};
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fields_comm_vel = {"mu3"};
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fields_border = {"q", "mu"};
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fields_border_vel = {"q", "mu"};
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fields_exchange = {"q", "mu"};
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fields_restart = {"q", "mu"};
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fields_create = {"q", "mu"};
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fields_data_atom = {"id", "type", "q", "x", "mu3"};
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fields_data_vel = {"id", "v"};
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setup_fields();
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}
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/* ----------------------------------------------------------------------
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set local copies of all grow ptrs used by this class, except defaults
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needed in replicate when 2 atom classes exist and it calls pack_restart()
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------------------------------------------------------------------------- */
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void AtomVecDipole::grow_pointers()
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{
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mu = atom->mu;
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}
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/* ----------------------------------------------------------------------
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modify what AtomVec::data_atom() just unpacked
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or initialize other atom quantities
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------------------------------------------------------------------------- */
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void AtomVecDipole::data_atom_post(int ilocal)
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{
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double *mu_one = mu[ilocal];
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mu_one[3] = sqrt(mu_one[0] * mu_one[0] + mu_one[1] * mu_one[1] + mu_one[2] * mu_one[2]);
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}
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/* ----------------------------------------------------------------------
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convert read_data file info from general to restricted triclinic
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parent class operates on data from Velocities section of data file
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child class operates on dipole moment mu
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------------------------------------------------------------------------- */
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void AtomVecDipole::read_data_general_to_restricted(int nlocal_previous, int nlocal)
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{
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AtomVec::read_data_general_to_restricted(nlocal_previous, nlocal);
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for (int i = nlocal_previous; i < nlocal; i++)
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domain->general_to_restricted_vector(mu[i]);
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}
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/* ----------------------------------------------------------------------
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convert info output by write_data from restricted to general triclinic
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parent class operates on x and data from Velocities section of data file
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child class operates on dipole momemt mu which has 4 values per atom
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------------------------------------------------------------------------- */
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void AtomVecDipole::write_data_restricted_to_general()
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{
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AtomVec::write_data_restricted_to_general();
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int nlocal = atom->nlocal;
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memory->create(mu_hold,nlocal,3,"atomvec:mu_hold");
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for (int i = 0; i < nlocal; i++) {
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memcpy(&mu_hold[i],&mu[i],3*sizeof(double));
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domain->restricted_to_general_vector(mu[i]);
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}
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}
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/* ----------------------------------------------------------------------
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restore info output by write_data to restricted triclinic
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original data is in "hold" arrays
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parent class operates on x and data from Velocities section of data file
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child class operates on dipole moment mu which has 4 values per atom
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------------------------------------------------------------------------- */
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void AtomVecDipole::write_data_restore_restricted()
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{
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AtomVec::write_data_restore_restricted();
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if (!mu_hold) return;
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int nlocal = atom->nlocal;
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for (int i = 0; i < nlocal; i++)
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memcpy(&mu[i],&mu_hold[i],3*sizeof(double));
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memory->destroy(mu_hold);
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mu_hold = nullptr;
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}
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