|
| Chem () |
|
| ~Chem () |
|
CCP4SRS_RC | getEnergyTypes (mmdb::PResidue R, mmdb::io::PFile structFile) |
|
CCP4SRS_RC | getEnergyTypes (mmdb::PPResidue R, int nRes, mmdb::io::PFile structFile) |
|
CCP4SRS_RC | getEnergyTypes (mmdb::PChain chain, mmdb::io::PFile structFile) |
|
CCP4SRS_RC | getEnergyTypes (mmdb::PModel model, mmdb::io::PFile structFile) |
|
CCP4SRS_RC | getEnergyTypes (mmdb::PManager MMDB, mmdb::io::PFile structFile) |
|
CCP4SRS_RC | addHydrogens (mmdb::PResidue R, mmdb::io::PFile structFile) |
|
CCP4SRS_RC | addHydrogens (mmdb::PChain chain, mmdb::io::PFile structFile) |
|
CCP4SRS_RC | addHydrogens (mmdb::PModel model, mmdb::io::PFile structFile) |
|
CCP4SRS_RC | addHydrogens (mmdb::PManager MMDB, mmdb::io::PFile structFile) |
|
CCP4SRS_RC | makeBonds (mmdb::PResidue R, mmdb::pstr altLoc, mmdb::io::PFile structFile, PDASelHnds selHandles, bool ignoreNegSigOcc) |
|
CCP4SRS_RC | CalcHBonds (mmdb::PPResidue Res1, int nres1, mmdb::PPResidue Res2, int nres2, RPAtomPair HBond, int &nHBonds, RPAtomPair SBridge, int &nSBridges, mmdb::io::PFile structFile=NULL, mmdb::pstr altLoc=NULL, bool ignoreNegSigOcc=false) |
|
| Base () |
| Constructor. More...
|
|
| ~Base () |
| Destructor. More...
|
|
int | loadIndex (mmdb::cpstr srsPath) |
|
int | loadStructure (mmdb::cpstr entryID) |
|
PIndex | getIndex (mmdb::cpstr entryID) |
|
PIndex | getIndex (int n) |
|
int | unloadStructure (mmdb::cpstr entryID) |
|
mmdb::pstr | getPath (mmdb::pstr &S, mmdb::cpstr FName) |
|
mmdb::io::PFile | getStructFile () |
|
mmdb::io::PFile | getGraphFile () |
|
int | n_entries () |
|
int | getEntryNo (mmdb::cpstr entryID) |
|
PMonomer | getMonomer (mmdb::cpstr entryID) |
|
PMonomer | getMonomer (int entryNo, mmdb::io::PFile structFile) |
|
PMonomer | getMonomer (mmdb::cpstr entryID, mmdb::io::PFile structFile) |
|
int | getNofAtoms (mmdb::cpstr entryID) |
| Returns the number of atoms in the references monomer. More...
|
|
int | getNofAtoms (int entryNo) |
| Returns the number of atoms in the references monomer. More...
|
|
int | getNofAtoms (int entryNo, int &nNonHAtoms, int &nHAtoms) |
| Returns number of non-hydrogen and hydrogen atoms for referenced structure. More...
|
|
int | getAtNames (int entryNo, mmdb::PAtomName AtName, int &nAtoms, int &nH) |
| Returns atom names, total number of atoms and number of hydrogens (nH) for referenced monomer. More...
|
|
int | getAtNames (mmdb::io::PFile structFile, int entryNo, mmdb::PAtomName AtName, int &nAtoms, int &nH) |
| Returns atom names, total number of atoms and number of hydrogens (nH) for referenced monomer. More...
|
|
int | getAtoms (mmdb::cpstr entryID, int &nNonHAtoms, mmdb::PAtomName NonHAtName, int &nHAtoms, mmdb::PAtomName HAtName, mmdb::ivector Hconnect, mmdb::ivector Elem, mmdb::ivector Chiral) |
| Retrieves various atom properties for referenced structure. More...
|
|
int | getBonds (mmdb::cpstr entryID, mmdb::ivector nBonds, mmdb::imatrix bondPair, int &nAtoms, int maxNAtoms, int maxNBonds) |
| Retrieves bonds for referenced structure. More...
|
|
int | getHetInfo (mmdb::cpstr entryID, mmdb::pstr Formula, mmdb::pstr Hname, mmdb::pstr Hsynonym, mmdb::pstr Hcharge, mmdb::PAtomName &ClinkAtom, mmdb::PElement &ClinkEle, mmdb::PAtomName &SlinkAtom, mmdb::PElement &SlinkEle, int &nLeavingAtoms) |
|
int | getGraph (mmdb::io::PFile graphFile, mmdb::math::RPGraph G) |
|
int | getGraph (mmdb::io::PFile graphFile, int entryNo, mmdb::math::RPGraph G, int Hflag) |
|
int | getGraph (mmdb::io::PFile graphFile, mmdb::math::RPGraph G, int Hflag) |
|
int | getGraph (int entryNo, mmdb::math::RPGraph G, int Hflag) |
|
int | getGraph (mmdb::cpstr entryID, mmdb::math::RPGraph G, int Hflag) |
|