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