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33 * GRoups of Organic Molecules in ACtion for Science
46 eptAtom, eptNucleus, eptShell, eptBond, eptVSite, eptNR
48 /* The particle type */
51 real m,q; /* Mass and charge */
52 real mB,qB; /* Mass and charge for Free Energy calc */
53 unsigned short type; /* Atom type */
54 unsigned short typeB; /* Atom type for Free Energy calc */
55 int ptype; /* Particle type */
56 int resind; /* Index into resinfo (in t_atoms) */
57 int atomnumber; /* Atomic Number or NOTSET */
58 char elem[4]; /* Element name */
62 char **name; /* Pointer to the residue name */
63 int nr; /* Residue number */
64 unsigned char ic; /* Code for insertion of residues */
65 int chainnum; /* Iincremented at TER or new chain id */
66 char chainid; /* Chain identifier written/read to pdb */
67 char **rtp; /* rtp building block name (optional) */
71 int type; /* PDB record name */
72 int atomnr; /* PDB atom number */
73 char altloc; /* Alternate location indicator */
74 char atomnm[6]; /* True atom name including leading spaces */
75 real occup; /* Occupancy */
76 real bfac; /* B-factor */
77 gmx_bool bAnisotropic; /* (an)isotropic switch */
78 int uij[6]; /* Anisotropic B-factor */
82 int nr; /* Number of different groups */
83 int *nm_ind; /* Index in the group names */
87 int nr; /* Nr of atoms */
88 t_atom *atom; /* Array of atoms (dim: nr) */
89 /* The following entries will not */
90 /* always be used (nres==0) */
91 char ***atomname; /* Array of pointers to atom name */
92 /* use: (*(atomname[i])) */
93 char ***atomtype; /* Array of pointers to atom types */
94 /* use: (*(atomtype[i])) */
95 char ***atomtypeB; /* Array of pointers to B atom types */
96 /* use: (*(atomtypeB[i])) */
97 int nres; /* The number of resinfo entries */
98 t_resinfo *resinfo; /* Array of residue names and numbers */
99 t_pdbinfo *pdbinfo; /* PDB Information, such as aniso. Bfac */
103 int nr; /* number of atomtypes */
104 real *radius; /* GBSA radius for each atomtype */
105 real *vol; /* GBSA efective volume for each atomtype */
106 real *surftens; /* implicit solvent surftens for each atomtype */
107 real *gb_radius; /* GB radius for each atom type */
108 real *S_hct; /* Overlap factors for HCT/OBC GB models */
109 int *atomnumber; /* Atomic number, used for QM/MM */
113 #define PERTURBED(a) (((a).mB != (a).m) || ((a).qB != (a).q) || ((a).typeB != (a).type))