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fix_qmmm.h
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Sat, Nov 2, 11:58

fix_qmmm.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(qmmm,FixQMMM)
#else
#ifndef LMP_FIX_QMMM_H
#define LMP_FIX_QMMM_H
#include "fix.h"
namespace LAMMPS_NS {
class FixQMMM : public Fix {
public:
FixQMMM(class LAMMPS *, int, char **);
~FixQMMM();
int setmask();
void init();
// send up-to-date position information to QM and MM slave code
void post_integrate();
// receive and update forces
void setup(int);
void post_force(int);
double memory_usage();
protected:
void exchange_positions(); // communicate positions to QM and MM slave
void exchange_forces(); // collected forces from QM and MM slave
int ec_fill_radii(double *, int);
protected:
MPI_Comm qm_comm; // intra communicator with QM subsystem
MPI_Comm mm_comm; // intra communicator with MM subsystem
void *comm_buf; // message buffer for internal communication
void *qm_idmap; // hash for mapping QM atom indices to consistent order.
tagint *qm_remap; // list of the hash keys for reverse mapping.
void *mm_idmap; // hash for mapping MM atom indices to consistent order.
tagint *mm_remap; // list of the hash keys for reverse mapping.
double *qm_coord; // QM system coordinates
double *qm_charge; // QM system charges
double *mm_coord; // MM system coordinates used for electrostatic coupling
int *mm_type; // system atom types used for electrostatic coupling
double *qm_force; // QM force data buffer
double *mm_force; // MM slave force data buffer
double qmmm_fscale; // scale factor for forces. in case VMD's units are off.
int num_qm; // total number of QM atoms controlled by this fix
int num_mm; // total number of MM atoms for electrostatic coupling
int mm_group; // group of MM atoms for electrostatic coupling
int mm_grbit; // group of MM atoms for electrostatic coupling
int comm_mode; // QM/MM communication method (MPI or shmemq)
int qmmm_mode; // QM/MM coupling mode (mechanical or electrostatic)
int qmmm_role; // role in QM/MM coupling (MM master or MM slave)
int size_one; // size of one element in communication buffer
int maxbuf; // size of communication buffer
int do_init; // flag for one time initialization
int verbose; // print level (<= 0 means no output)
};
}
#endif
#endif
// Local Variables:
// mode: c++
// c-basic-offset: 2
// indent-tabs-mode: nil
// End:

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