/*
- *
+ *
* 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 {
- eptAtom, eptNucleus, eptShell, eptBond, eptVSite, eptNR
+ eptAtom, eptNucleus, eptShell, eptBond, eptVSite, eptNR
};
/* The particle type */
-
+
typedef struct {
- real m,q; /* Mass and charge */
- real mB,qB; /* Mass and charge for Free Energy calc */
- unsigned short type; /* Atom type */
- unsigned short typeB; /* Atom type for Free Energy calc */
- int ptype; /* Particle type */
- int resind; /* Index into resinfo (in t_atoms) */
- int atomnumber; /* Atomic Number or NOTSET */
- char elem[4]; /* Element name */
+ real m, q; /* Mass and charge */
+ real mB, qB; /* Mass and charge for Free Energy calc */
+ unsigned short type; /* Atom type */
+ unsigned short typeB; /* Atom type for Free Energy calc */
+ int ptype; /* Particle type */
+ int resind; /* Index into resinfo (in t_atoms) */
+ int atomnumber; /* Atomic Number or NOTSET */
+ char elem[4]; /* Element name */
} t_atom;
typedef struct {
- char **name; /* Pointer to the residue name */
- int nr; /* Residue number */
- unsigned char ic; /* Code for insertion of residues */
- int chainnum; /* Iincremented at TER or new chain id */
- char chainid; /* Chain identifier written/read to pdb */
- char **rtp; /* rtp building block name (optional) */
+ char **name; /* Pointer to the residue name */
+ int nr; /* Residue number */
+ unsigned char ic; /* Code for insertion of residues */
+ int chainnum; /* Iincremented at TER or new chain id */
+ char chainid; /* Chain identifier written/read to pdb */
+ char **rtp; /* rtp building block name (optional) */
} t_resinfo;
typedef struct {
- int type; /* PDB record name */
- int atomnr; /* PDB atom number */
- char altloc; /* Alternate location indicator */
- char atomnm[6]; /* True atom name including leading spaces */
- real occup; /* Occupancy */
- real bfac; /* B-factor */
- gmx_bool bAnisotropic; /* (an)isotropic switch */
- int uij[6]; /* Anisotropic B-factor */
+ int type; /* PDB record name */
+ int atomnr; /* PDB atom number */
+ char altloc; /* Alternate location indicator */
+ char atomnm[6]; /* True atom name including leading spaces */
+ real occup; /* Occupancy */
+ real bfac; /* B-factor */
+ gmx_bool bAnisotropic; /* (an)isotropic switch */
+ int uij[6]; /* Anisotropic B-factor */
} t_pdbinfo;
typedef struct {
- int nr; /* Number of different groups */
- int *nm_ind; /* Index in the group names */
+ int nr; /* Number of different groups */
+ int *nm_ind; /* Index in the group names */
} t_grps;
typedef struct {
- int nr; /* Nr of atoms */
- t_atom *atom; /* Array of atoms (dim: nr) */
+ int nr; /* Nr of atoms */
+ t_atom *atom; /* Array of atoms (dim: nr) */
/* The following entries will not */
/* always be used (nres==0) */
- char ***atomname; /* Array of pointers to atom name */
+ char ***atomname; /* Array of pointers to atom name */
/* use: (*(atomname[i])) */
- char ***atomtype; /* Array of pointers to atom types */
+ char ***atomtype; /* Array of pointers to atom types */
/* use: (*(atomtype[i])) */
- char ***atomtypeB; /* Array of pointers to B atom types */
+ char ***atomtypeB; /* Array of pointers to B atom types */
/* use: (*(atomtypeB[i])) */
- int nres; /* The number of resinfo entries */
- t_resinfo *resinfo; /* Array of residue names and numbers */
- t_pdbinfo *pdbinfo; /* PDB Information, such as aniso. Bfac */
+ int nres; /* The number of resinfo entries */
+ t_resinfo *resinfo; /* Array of residue names and numbers */
+ t_pdbinfo *pdbinfo; /* PDB Information, such as aniso. Bfac */
} t_atoms;
typedef struct {
- int nr; /* number of atomtypes */
- real *radius; /* GBSA radius for each atomtype */
- real *vol; /* GBSA efective volume for each atomtype */
- real *surftens; /* implicit solvent surftens for each atomtype */
- real *gb_radius; /* GB radius for each atom type */
- real *S_hct; /* Overlap factors for HCT/OBC GB models */
- int *atomnumber; /* Atomic number, used for QM/MM */
+ int nr; /* number of atomtypes */
+ real *radius; /* GBSA radius for each atomtype */
+ real *vol; /* GBSA efective volume for each atomtype */
+ real *surftens; /* implicit solvent surftens for each atomtype */
+ real *gb_radius; /* GB radius for each atom type */
+ real *S_hct; /* Overlap factors for HCT/OBC GB models */
+ int *atomnumber; /* Atomic number, used for QM/MM */
} t_atomtypes;
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff