ccp4srs  Version 1.0.0
ccp4srs::Chem Member List

This is the complete list of members for ccp4srs::Chem, including all inherited members.

addHydrogens(mmdb::PResidue R, mmdb::io::PFile structFile)ccp4srs::Chem
addHydrogens(mmdb::PChain chain, mmdb::io::PFile structFile)ccp4srs::Chem
addHydrogens(mmdb::PModel model, mmdb::io::PFile structFile)ccp4srs::Chem
addHydrogens(mmdb::PManager MMDB, mmdb::io::PFile structFile)ccp4srs::Chem
Base()ccp4srs::Base
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)ccp4srs::Chem
Chem()ccp4srs::Chem
freeMemory()ccp4srs::Baseprotected
getAtNames(int entryNo, mmdb::PAtomName AtName, int &nAtoms, int &nH)ccp4srs::Base
getAtNames(mmdb::io::PFile structFile, int entryNo, mmdb::PAtomName AtName, int &nAtoms, int &nH)ccp4srs::Base
getAtoms(mmdb::cpstr entryID, int &nNonHAtoms, mmdb::PAtomName NonHAtName, int &nHAtoms, mmdb::PAtomName HAtName, mmdb::ivector Hconnect, mmdb::ivector Elem, mmdb::ivector Chiral)ccp4srs::Base
getBonds(mmdb::cpstr entryID, mmdb::ivector nBonds, mmdb::imatrix bondPair, int &nAtoms, int maxNAtoms, int maxNBonds)ccp4srs::Base
getEnergyTypes(mmdb::PResidue R, mmdb::io::PFile structFile)ccp4srs::Chem
getEnergyTypes(mmdb::PPResidue R, int nRes, mmdb::io::PFile structFile)ccp4srs::Chem
getEnergyTypes(mmdb::PChain chain, mmdb::io::PFile structFile)ccp4srs::Chem
getEnergyTypes(mmdb::PModel model, mmdb::io::PFile structFile)ccp4srs::Chem
getEnergyTypes(mmdb::PManager MMDB, mmdb::io::PFile structFile)ccp4srs::Chem
getEntryNo(mmdb::cpstr entryID)ccp4srs::Base
getGraph(mmdb::io::PFile graphFile, mmdb::math::RPGraph G)ccp4srs::Base
getGraph(mmdb::io::PFile graphFile, int entryNo, mmdb::math::RPGraph G, int Hflag)ccp4srs::Base
getGraph(mmdb::io::PFile graphFile, mmdb::math::RPGraph G, int Hflag)ccp4srs::Base
getGraph(int entryNo, mmdb::math::RPGraph G, int Hflag)ccp4srs::Base
getGraph(mmdb::cpstr entryID, mmdb::math::RPGraph G, int Hflag)ccp4srs::Base
getGraphFile()ccp4srs::Base
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)ccp4srs::Base
getIndex(mmdb::cpstr entryID)ccp4srs::Base
getIndex(int n)ccp4srs::Base
getMonomer(mmdb::cpstr entryID)ccp4srs::Base
getMonomer(int entryNo, mmdb::io::PFile structFile)ccp4srs::Base
getMonomer(mmdb::cpstr entryID, mmdb::io::PFile structFile)ccp4srs::Base
getNofAtoms(mmdb::cpstr entryID)ccp4srs::Base
getNofAtoms(int entryNo)ccp4srs::Base
getNofAtoms(int entryNo, int &nNonHAtoms, int &nHAtoms)ccp4srs::Base
getPath(mmdb::pstr &S, mmdb::cpstr FName)ccp4srs::Base
getStructFile()ccp4srs::Base
indexccp4srs::Baseprotected
init_base()ccp4srs::Baseprotected
init_chem()ccp4srs::Chemprotected
loadIndex(mmdb::cpstr srsPath)ccp4srs::Base
loadStructure(mmdb::cpstr entryID)ccp4srs::Base
makeBonds(mmdb::PResidue R, mmdb::pstr altLoc, mmdb::io::PFile structFile, PDASelHnds selHandles, bool ignoreNegSigOcc)ccp4srs::Chem
maxDAAcosccp4srs::Chemprotected
maxDAdistccp4srs::Chemprotected
maxDDAcosccp4srs::Chemprotected
maxDHAcosccp4srs::Chemprotected
maxHAAcosccp4srs::Chemprotected
maxHAdist2ccp4srs::Chemprotected
maxSBdistccp4srs::Chemprotected
memIOccp4srs::Baseprotected
minDAdistccp4srs::Chemprotected
n_entries()ccp4srs::Baseinline
nEntriesccp4srs::Baseprotected
srsDirccp4srs::Baseprotected
srsVersionccp4srs::Baseprotected
unloadStructure(mmdb::cpstr entryID)ccp4srs::Base
~Base()ccp4srs::Base
~Chem()ccp4srs::Chem