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39 #include <gromacs/topology/atoms.h>
42 double m; double q; /* Mass and charge */
43 double mB; double qB; /* Mass and charge for Free Energy calc */
44 unsigned short type; /* Atom type */
45 unsigned short typeB; /* Atom type for Free Energy calc */
46 int ptype; /* Particle type */
47 int resind; /* Index into resinfo (in t_atoms) */
48 int atomnumber; /* Atomic Number or NOTSET */
49 char *elem /NoSetter/; /* Element name */
55 #include <gromacs/topology/atoms.h>
58 char **name { /* Pointer to the residue name */
60 sipPy = sipBuildResult(NULL, "s", *(sipCpp->name));
66 int nr; /* Residue number */
67 unsigned char ic; /* Code for insertion of residues */
68 int chainnum; /* Iincremented at TER or new chain id */
69 char chainid; /* Chain identifier written/read to pdb */
70 char **rtp { /* rtp building block name (optional) */
72 sipPy = sipBuildResult(NULL, "s", *(sipCpp->rtp));
83 #include <gromacs/topology/atoms.h>
86 int type; /* PDB record name */
87 int atomnr; /* PDB atom number */
88 char altloc; /* Alternate location indicator */
89 char *atomnm /NoSetter/; /* True atom name including leading spaces */
90 double occup; /* Occupancy */
91 double bfac; /* B-factor */
92 bool bAnisotropic; /* (an)isotropic switch */
95 sipPy = sipConvertToArray(sipCpp->uij, "i", 6, SIP_READ_ONLY);
106 #include <gromacs/topology/atoms.h>
109 int nr; /* Number of different groups */
112 sipPy = sipConvertToArray(sipCpp->nm_ind, "i", sipCpp->nr, SIP_READ_ONLY);
123 #include <gromacs/topology/atoms.h>
126 int nr; /* Nr of atoms */
129 sipPy = sipConvertToTypedArray(sipCpp->atom, sipType_t_atom, NULL, sizeof(t_atom), sipCpp->nr, SIP_READ_ONLY);
135 /*[> The following entries will not <]
136 [> always be used (nres==0) <]
137 char ***atomname; [> Array of pointers to atom name <]
138 [> use: (*(atomname[i])) <]
139 char ***atomtype; [> Array of pointers to atom types <]
140 [> use: (*(atomtype[i])) <]
141 char ***atomtypeB; [> Array of pointers to B atom types <]
142 [> use: (*(atomtypeB[i])) <]*/
146 sipPy = sipConvertToTypedArray(sipCpp->resinfo, sipType_t_resinfo, NULL, sizeof(t_resinfo), sipCpp->nres, SIP_READ_ONLY);
152 // FIXME: how many pdbinfo's are there?
155 sipPy = sipConvertToTypedArray(sipCpp->pdbinfo, sipType_t_pdbinfo, NULL, sizeof(t_pdbinfo), sipCpp->nres, SIP_READ_ONLY);