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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 SIP_PYOBJECT /* char** */ name /NoSetter/ { /* Pointer to the residue name */
60 sipPy = sipBuildResult(NULL, "A", (sipCpp->name) ? *(sipCpp->name) : NULL);
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 SIP_PYOBJECT /* char** */ rtp /NoSetter/ { /* rtp building block name (optional) */
69 sipPy = sipBuildResult(NULL, "A", (sipCpp->rtp) ? *(sipCpp->rtp) : NULL);
77 #include <gromacs/topology/atoms.h>
80 int type; /* PDB record name */
81 int atomnr; /* PDB atom number */
82 char altloc; /* Alternate location indicator */
83 char *atomnm /NoSetter/; /* True atom name including leading spaces */
84 double occup; /* Occupancy */
85 double bfac; /* B-factor */
86 bool bAnisotropic; /* (an)isotropic switch */
87 SIP_PYOBJECT /* int * */ uij /NoSetter/ {
89 sipPy = sipConvertToArray(sipCpp->uij, "i", 6, SIP_READ_ONLY);
97 #include <gromacs/topology/atoms.h>
100 int nr; /* Number of different groups */
101 SIP_PYOBJECT /* int* */ nm_ind /NoSetter/ {
103 sipPy = sipConvertToArray(sipCpp->nm_ind, "i", sipCpp->nr, SIP_READ_ONLY);
112 #include <gromacs/topology/atoms.h>
113 // Sip creates 'copy_[typename]' functions. In this case it coincides with function from atoms.h, so we need to rename it.
114 #define copy_t_atoms copy_t_atoms_sip
117 int nr; /* Nr of atoms */
118 t_atom *atom /NoSetter/ {
120 sipPy = sipConvertToTypedArray(sipCpp->atom, sipType_t_atom, NULL, sizeof(t_atom), sipCpp->nr, SIP_READ_ONLY);
123 PStringListWrapper atomname /NoSetter/ {
125 PStringListWrapper *wrapper = new PStringListWrapper(sipCpp->atomname, sipCpp->nr);
126 sipPy = sipConvertFromType(wrapper, sipType_PStringListWrapper, Py_None);
129 PStringListWrapper atomtype /NoSetter/ {
131 PStringListWrapper *wrapper = new PStringListWrapper(sipCpp->atomtype, sipCpp->nr);
132 sipPy = sipConvertFromType(wrapper, sipType_PStringListWrapper, Py_None);
135 PStringListWrapper atomtypeB /NoSetter/ {
137 PStringListWrapper *wrapper = new PStringListWrapper(sipCpp->atomname, sipCpp->nr);
138 sipPy = sipConvertFromType(wrapper, sipType_PStringListWrapper, Py_None);
143 t_resinfo *resinfo /NoSetter/ {
145 sipPy = sipConvertToTypedArray(sipCpp->resinfo, sipType_t_resinfo, NULL, sizeof(t_resinfo), sipCpp->nres, SIP_READ_ONLY);
148 // FIXME: how many pdbinfo's are there?
149 t_pdbinfo *pdbinfo /NoSetter/ {
151 sipPy = sipConvertToTypedArray(sipCpp->pdbinfo, sipType_t_pdbinfo, NULL, sizeof(t_pdbinfo), sipCpp->nres, SIP_READ_ONLY);