PQR Member List

This is the complete list of members for PQR, including all inherited members.

addInfo(INI &ini)	PQR	[inline]
atomList	PQR	[private]
calcCTE	PQR	[static]
calcDeltaG()	PQR	[inline]
calcExplicitModels(INI &ini)	PQR	[inline]
calcModel(INI &ini)	PQR	[inline]
calcNTE	PQR	[static]
calcPkint(string cycleName, string refPQRFileName)	PQR	[inline]
calcPotat(string cycleName)	PQR	[inline]
calcResidues(INI &ini)	PQR	[inline]
calcW(string cycle)	PQR	[inline]
calcWmv(int state, Residue &ref, Residue &mref, Residue &mstat, string cycle)	PQR	[inline]
cycle	PQR	[private]
deleteAtoms(vector< Atom > result, vector< Atom > &compareAtomList)	PQR	[inline]
explicitModels	PQR	[static]
fileName	PQR	[private]
getAtoms(Residue currentTitGroup, int stateNr)	PQR	[inline]
getCycle0Shift(string residueName, int state)	PQR	[inline]
getShift(string residueName, int stateNr)	PQR	[inline]
getShiftCycle0(string residueName, int stateNr)	PQR	[inline]
getState(string residueName, int stateNr)	PQR	[inline]
molecule	PQR	[private]
neutralState(Residue &titGroup, int stateNr)	PQR	[inline]
parse()	PQR	[inline]
parseSTFiles()	PQR	[inline]
parseSTFolder()	PQR	[inline]
patch(vector< Atom > &atomList, ST &st)	PQR	[inline]
patchNeutral(vector< Atom > &atomList, ST &st)	PQR	[inline]
PQR(string _fileName)	PQR	[inline]
residueList	PQR	[private]
stFilesFolder	PQR	[private]
stList	PQR	[private]
STparsed	PQR	[static]
switchState(Residue &titGroup, int stateNr)	PQR	[inline]
titGroupList	PQR	[private]
wmatrix	PQR	[private]
writeOutPkint(string cycleName, string fileName, INI &ini)	PQR	[inline]
writeOutW(string fileName)	PQR	[inline]
writePDE(INI &ini, string mode="explicit")	PQR	[inline]
writePQR(vector< Atom > &aList, string fileName)	PQR	[inline]
writePQR(Residue &titGroup, int stateNr)	PQR	[inline]