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/*
*
* 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 _gpp_atomtype_h
#define _gpp_atomtype_h
#include <stdio.h>
#include "typedefs.h"
#include "macros.h"
#include "grompp.h"
#ifdef __cplusplus
extern "C" {
#endif
typedef struct gpp_atomtype *gpp_atomtype_t;
int get_atomtype_type(const char *str,gpp_atomtype_t at);
/* Return atomtype corresponding to case-insensitive str
or NOTSET if not found */
int get_atomtype_ntypes(gpp_atomtype_t at);
/* Return number of atomtypes */
char *get_atomtype_name(int nt,gpp_atomtype_t at);
/* Return name corresponding to atomtype nt, or NULL if not found */
real get_atomtype_massA(int nt,gpp_atomtype_t at);
real get_atomtype_massB(int nt,gpp_atomtype_t at);
real get_atomtype_qA(int nt,gpp_atomtype_t at);
real get_atomtype_qB(int nt,gpp_atomtype_t at);
real get_atomtype_radius(int nt,gpp_atomtype_t at);
real get_atomtype_vol(int nt,gpp_atomtype_t at);
real get_atomtype_surftens(int nt,gpp_atomtype_t at);
real get_atomtype_gb_radius(int nt,gpp_atomtype_t at);
real get_atomtype_S_hct(int nt,gpp_atomtype_t at);
int get_atomtype_ptype(int nt,gpp_atomtype_t at);
int get_atomtype_batype(int nt,gpp_atomtype_t at);
int get_atomtype_atomnumber(int nt,gpp_atomtype_t at);
/* Return the above variable for atomtype nt, or NOTSET if not found */
real get_atomtype_nbparam(int nt,int param,gpp_atomtype_t at);
/* Similar to the previous but returns the paramth parameter or NOTSET */
gpp_atomtype_t init_atomtype(void);
/* Return a new atomtype structure */
void done_atomtype(gpp_atomtype_t at);
/* Free the memory in the structure */
int set_atomtype(int nt,gpp_atomtype_t at,t_symtab *tab,
t_atom *a,const char *name,t_param *nb,
int bondatomtype,
real radius,real vol,real surftens,int atomnumber,
real gb_radius, real S_hct);
/* Set the values of an existing atom type nt. Returns nt on success or
NOTSET on error. */
int
set_atomtype_gbparam(gpp_atomtype_t at, int i,
real radius,real vol,real surftens,
real gb_radius, real S_hct);
int add_atomtype(gpp_atomtype_t at,t_symtab *tab,
t_atom *a,const char *name,t_param *nb,
int bondatomtype,
real radius,real vol,real surftens,real atomnumber,
real gb_radius, real S_hct);
/* Add a complete new atom type to an existing atomtype structure. Returns
the number of the atom type. */
void print_at (FILE * out, gpp_atomtype_t at);
/* Print an atomtype record to a text file */
void renum_atype(t_params plist[],gmx_mtop_t *mtop,
int *wall_atomtype,
gpp_atomtype_t at,gmx_bool bVerbose);
void copy_atomtype_atomtypes(gpp_atomtype_t atype,t_atomtypes *atypes);
/* Copy from one structure to another */
#ifdef __cplusplus
}
#endif
#endif /* _gpp_atomtype_h */
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