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force.h
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force.h
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/*****************************************************************************
* This file is part of the CapacMD program. *
* Copyright (C) 2015 Xin Li <lixin.reco@gmail.com> *
* *
* Filename: force.h *
* Function: calculate bonded, nonbonded, Q-SC and CPFF forces *
* Version: 1.0 *
* Updated: 2015-Jun-30 *
* License: GNU Public License, version 2 *
* *
* This program is free software; you can redistribute it and/or modify *
* it under the terms of the GNU General Public License as published by *
* the Free Software Foundation; either version 2 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU General Public License for more details. *
* *
* You should have received a copy of the GNU General Public License along *
* with this program; if not, write to the Free Software Foundation, Inc., *
* 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. *
*****************************************************************************/
//=============================
// apply PBC to delta-x
//=============================
double pbc(double dx, double xbox);
//========================================
// apply PBC to the whole system
//========================================
void apply_pbc(const int nMols, const Mol_Info* mol_info,
double* rx, double* ry, double* rz, double* box);
//========================================
// find starting and ending atom/molecule
// on each processor
//========================================
void find_start_end(int* start_group, int* end_group,
const int total_num, const int num_procs);
//========================================
// find starting and ending atomic pairs
// on each processor
//========================================
void find_start_end_long(long int* start_group, long int* end_group,
const long int total_num, const int num_procs);
//=============================
// sum and analyze time_used
//=============================
void sum_time_used(double** time_used, const int my_id, const int num_procs);
void analyze_time_used(double** time_used, const int num_procs);
//=============================
// sum potential energies
//=============================
void sum_potential(double* potential);
//=============================
// print potential energies
//=============================
void print_potential(double* potential);
//==================================================
// get maximal force and root mean square of force
//==================================================
void get_fmax_rms(const int nAtoms, System *p_system);
//==================================================================================
// RATTLE constraint algorithm for the 1st half step
// http://www.ccl.net/cca/software/SOURCES/FORTRAN/allen-tildesley-book/f.09.shtml
//==================================================================================
void rattle_1st(double dt, Mol_Info* mol_info, Atom_Info* atom_info,
Topol *p_topol, System *p_system);
//==================================================================================
// RATTLE constraint algorithm for the 2nd half step
// http://www.ccl.net/cca/software/SOURCES/FORTRAN/allen-tildesley-book/f.09.shtml
//==================================================================================
void rattle_2nd(double dt, Mol_Info* mol_info, Atom_Info* atom_info,
Topol *p_topol, System *p_system);
//=============================================
// compute all forces except those from CPIM
//=============================================
void mpi_force(Task *p_task, Topol *p_topol,
Atom_Info* atom_info, Mol_Info* mol_info,
RunSet* p_runset, Metal *p_metal, System *p_system, Bicgstab *p_bicgstab,
int my_id, int num_procs, double** time_used);