27 #include "molfile_plugin.h"
39 #ifdef MEM_OPT_VERSION
41 PDBCoreData *atomArray;
47 void add_atom_element(
PDBAtom *newAtom);
52 void find_extremes_helper(
58 PDB(
const char *pdbfilename);
60 #ifdef MEM_OPT_VERSION
62 PDB(
const char *pdbfilename,
int expectedNumAtoms);
66 PDB(molfile_plugin_t *pIOHdl,
void *pIOFileHdl,
int numAtoms,
const float *occupancy,
const float *bfactor);
77 void write(
const char *outfilename,
const char *commentline=NULL);
81 #ifdef MEM_OPT_VERSION
82 PDBCoreData *
atom(
int place);
83 char alternatelocation(
int place) {
return altlocArray[place]; }
85 void delPDBCoreData() {
delete [] atomArray; atomArray=NULL; }
103 xmin = smin; xmax = smax;
void get_position_for_atom(Vector *, int)
void write(const char *outfilename, const char *commentline=NULL)
void set_all_positions(Vector *)
PDBAtomList * atoms(void)
PDBAtom * atom(int place)
PDB(const char *pdbfilename)
void find_extremes(const Lattice &, BigReal frac=1.0)
void get_all_positions(Vector *)
void get_extremes(ScaledPosition &xmin, ScaledPosition &xmax) const