/*
- *
+ *
* 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.
* 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:
* GRoups of Organic Molecules in ACtion for Science
*/
#endif
enum {
- egcTC, egcENER, egcACC, egcFREEZE,
- egcUser1, egcUser2, egcVCM, egcXTC,
- egcORFIT, egcQMMM,
- egcNR
+ egcTC, egcENER, egcACC, egcFREEZE,
+ egcUser1, egcUser2, egcVCM, egcXTC,
+ egcORFIT, egcQMMM,
+ egcNR
};
typedef struct {
- char **name; /* Name of the molecule type */
- t_atoms atoms; /* The atoms */
- t_ilist ilist[F_NRE];
- t_block cgs; /* The charge groups */
- t_blocka excls; /* The exclusions */
+ char **name; /* Name of the molecule type */
+ t_atoms atoms; /* The atoms */
+ t_ilist ilist[F_NRE];
+ t_block cgs; /* The charge groups */
+ t_blocka excls; /* The exclusions */
} gmx_moltype_t;
typedef struct {
- int type; /* The molcule type index in mtop.moltype */
- int nmol; /* The number of molecules in this block */
- int natoms_mol; /* The number of atoms in one molecule */
- int nposres_xA; /* The number of posres coords for top A */
- rvec *posres_xA; /* The posres coords for top A */
- int nposres_xB; /* The number of posres coords for top B */
- rvec *posres_xB; /* The posres coords for top B */
+ int type; /* The molcule type index in mtop.moltype */
+ int nmol; /* The number of molecules in this block */
+ int natoms_mol; /* The number of atoms in one molecule */
+ int nposres_xA; /* The number of posres coords for top A */
+ rvec *posres_xA; /* The posres coords for top A */
+ int nposres_xB; /* The number of posres coords for top B */
+ rvec *posres_xB; /* The posres coords for top B */
} gmx_molblock_t;
typedef struct {
- t_grps grps[egcNR]; /* Groups of things */
- int ngrpname; /* Number of groupnames */
- char ***grpname; /* Names of the groups */
- int ngrpnr[egcNR];
- unsigned char *grpnr[egcNR]; /* Group numbers or NULL */
+ t_grps grps[egcNR]; /* Groups of things */
+ int ngrpname; /* Number of groupnames */
+ char ***grpname; /* Names of the groups */
+ int ngrpnr[egcNR];
+ unsigned char *grpnr[egcNR]; /* Group numbers or NULL */
} gmx_groups_t;
/* This macro gives the group number of group type egc for atom i.
* This macro is useful, since the grpnr pointers are NULL
* for group types that have all entries 0.
*/
-#define ggrpnr(groups,egc,i) ((groups)->grpnr[egc] ? (groups)->grpnr[egc][i] : 0)
+#define ggrpnr(groups, egc, i) ((groups)->grpnr[egc] ? (groups)->grpnr[egc][i] : 0)
/* The global, complete system topology struct, based on molecule types.
This structure should contain no data that is O(natoms) in memory. */
typedef struct {
- char **name; /* Name of the topology */
- gmx_ffparams_t ffparams;
- int nmoltype;
- gmx_moltype_t *moltype;
- int nmolblock;
- gmx_molblock_t *molblock;
- int natoms;
- int maxres_renum; /* Parameter for residue numbering */
- int maxresnr; /* The maximum residue number in moltype */
- t_atomtypes atomtypes; /* Atomtype properties */
- t_block mols; /* The molecules */
- gmx_groups_t groups;
- t_symtab symtab; /* The symbol table */
+ char **name; /* Name of the topology */
+ gmx_ffparams_t ffparams;
+ int nmoltype;
+ gmx_moltype_t *moltype;
+ int nmolblock;
+ gmx_molblock_t *molblock;
+ int natoms;
+ int maxres_renum; /* Parameter for residue numbering */
+ int maxresnr; /* The maximum residue number in moltype */
+ t_atomtypes atomtypes; /* Atomtype properties */
+ t_block mols; /* The molecules */
+ gmx_groups_t groups;
+ t_symtab symtab; /* The symbol table */
} gmx_mtop_t;
/* The mdrun node-local topology struct, completely written out */
typedef struct {
- t_idef idef; /* The interaction function definition */
- t_atomtypes atomtypes; /* Atomtype properties */
- t_block cgs; /* The charge groups */
- t_blocka excls; /* The exclusions */
+ t_idef idef; /* The interaction function definition */
+ t_atomtypes atomtypes; /* Atomtype properties */
+ t_block cgs; /* The charge groups */
+ t_blocka excls; /* The exclusions */
} gmx_localtop_t;
/* The old topology struct, completely written out, used in analysis tools */
typedef struct {
- char **name; /* Name of the topology */
- t_idef idef; /* The interaction function definition */
- t_atoms atoms; /* The atoms */
- t_atomtypes atomtypes; /* Atomtype properties */
- t_block cgs; /* The charge groups */
- t_block mols; /* The molecules */
- t_blocka excls; /* The exclusions */
- t_symtab symtab; /* The symbol table */
+ char **name; /* Name of the topology */
+ t_idef idef; /* The interaction function definition */
+ t_atoms atoms; /* The atoms */
+ t_atomtypes atomtypes; /* Atomtype properties */
+ t_block cgs; /* The charge groups */
+ t_block mols; /* The molecules */
+ t_blocka excls; /* The exclusions */
+ t_symtab symtab; /* The symbol table */
} t_topology;
#ifdef __cplusplus
}
#endif
-
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff