39 #ifndef CCP4SRS_CHEM_H
40 #define CCP4SRS_CHEM_H
58 mmdb::io::PFile structFile );
60 mmdb::io::PFile structFile );
62 mmdb::io::PFile structFile );
64 mmdb::io::PFile structFile );
66 mmdb::io::PFile structFile );
69 mmdb::io::PFile structFile );
71 mmdb::io::PFile structFile );
73 mmdb::io::PFile structFile );
75 mmdb::io::PFile structFile );
110 mmdb::io::PFile structFile,
111 PDASelHnds selHandles,
112 bool ignoreNegSigOcc );
166 mmdb::PPResidue Res2,
int nres2,
167 RPAtomPair HBond,
int & nHBonds,
168 RPAtomPair SBridge,
int & nSBridges,
169 mmdb::io::PFile structFile=NULL,
170 mmdb::pstr altLoc=NULL,
171 bool ignoreNegSigOcc=
false );
184 #endif // CCP4SRS_CHEM_H
CCP4SRS_RC makeBonds(mmdb::PResidue R, mmdb::pstr altLoc, mmdb::io::PFile structFile, PDASelHnds selHandles, bool ignoreNegSigOcc)
Definition: ccp4srs_chem.cpp:399
mmdb::realtype maxDAdist
Definition: ccp4srs_chem.h:175
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)
Definition: ccp4srs_chem.cpp:549
~Chem()
Definition: ccp4srs_chem.cpp:50
mmdb::realtype maxSBdist
Definition: ccp4srs_chem.h:175
mmdb::realtype minDAdist
Definition: ccp4srs_chem.h:175
mmdb::realtype maxDHAcos
Definition: ccp4srs_chem.h:176
CCP4SRS_RC
Definition: ccp4srs_types.h:55
mmdb::realtype maxDDAcos
Definition: ccp4srs_chem.h:176
Definition: ccp4srs_base.h:51
CCP4SRS_RC getEnergyTypes(mmdb::PResidue R, mmdb::io::PFile structFile)
Definition: ccp4srs_chem.cpp:66
mmdb::realtype maxHAdist2
Definition: ccp4srs_chem.h:175
Definition: ccp4srs_angle.cpp:42
CCP4SRS_RC addHydrogens(mmdb::PResidue R, mmdb::io::PFile structFile)
Definition: ccp4srs_chem.cpp:255
Chem()
Definition: ccp4srs_chem.cpp:46
mmdb::realtype maxDAAcos
Definition: ccp4srs_chem.h:176
Definition: ccp4srs_chem.h:51
mmdb::realtype maxHAAcos
Definition: ccp4srs_chem.h:176
void init_chem()
Definition: ccp4srs_chem.cpp:52