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/*
* $Id$
*
* This source code is part of
*
* G R O M A C S
*
* GROningen MAchine for Chemical Simulations
*
* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team,
* check out http://www.gromacs.org for more information.
* 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.
*
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
*
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
*
* For more info, check our website at http://www.gromacs.org
*
* And Hey:
* Gromacs Runs On Most of All Computer Systems
*/
#ifndef _pull_h
#define _pull_h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include "vec.h"
#include "typedefs.h"
/* This file contains datatypes and function declarations necessary
for mdrun to interface with the pull code */
/* Get the distance to the reference and deviation for pull group g */
extern void get_pullgrp_distance(t_pull *pull,t_pbc *pbc,int g,double t,
dvec dr,dvec dev);
/* Set the all the pull forces to zero */
extern void clear_pull_forces(t_pull *pull);
/* Determine the COM pull forces and add them to f, return the potential */
extern real pull_potential(int ePull,t_pull *pull, t_mdatoms *md, t_pbc *pbc,
t_commrec *cr, double t, real lambda,
rvec *x, rvec *f, tensor vir, real *dvdlambda);
/* Constrain the coordinates xp in the directions in x
* and also constrain v when v!=NULL.
*/
extern void pull_constraint(t_pull *pull, t_mdatoms *md, t_pbc *pbc,
t_commrec *cr, real dt, double t,
rvec *x, rvec *xp, rvec *v, tensor vir);
/* Make a selection of the home atoms for all pull groups.
* Should be called at every domain decomposition.
*/
extern void dd_make_local_pull_groups(gmx_domdec_t *dd,
t_pull *pull,t_mdatoms *md);
/* get memory and initialize the fields of pull that still need it, and
do runtype specific initialization */
extern void init_pull(FILE *fplog,
t_inputrec *ir, /* the inputrec */
int nfile,
t_filenm fnm[], /* standard filename struct */
gmx_mtop_t *mtop, /* the topology of the whole system */
t_commrec * cr, /* struct for communication info */
bool bOutFile, /* open output files */
unsigned long Flags);
/* Close the pull output files */
extern void finish_pull(FILE *fplog,t_pull *pull);
/* Print the pull output (x and/or f) */
extern void pull_print_output(t_pull *pull, int step, real time);
/* In pullutil.c */
/* Calculates centers of mass all pull groups */
extern void pull_calc_coms(t_commrec *cr,
t_pull *pull, /* the pull group */
t_mdatoms *md, /* all atoms */
t_pbc *pbc,
rvec x[], /* local coordinates */
rvec *xp /* updated x, can be NULL */
);
#endif
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