39 #ifndef CCP4SRS_BASE_H
40 #define CCP4SRS_BASE_H
43 #include "mmdb2/mmdb_math_graph.h"
72 PIndex
getIndex ( mmdb::cpstr entryID );
84 mmdb::pstr
getPath ( mmdb::pstr & S, mmdb::cpstr FName );
121 mmdb::io::PFile structFile );
123 mmdb::io::PFile structFile );
146 int getNofAtoms (
int entryNo,
int & nNonHAtoms,
int & nHAtoms );
157 int getAtNames (
int entryNo, mmdb::PAtomName AtName,
158 int & nAtoms,
int & nH );
170 int getAtNames ( mmdb::io::PFile structFile,
int entryNo,
171 mmdb::PAtomName AtName,
int & nAtoms,
int & nH );
188 int & nNonHAtoms, mmdb::PAtomName NonHAtName,
189 int & nHAtoms, mmdb::PAtomName HAtName,
190 mmdb::ivector Hconnect, mmdb::ivector Elem,
191 mmdb::ivector Chiral );
204 mmdb::ivector nBonds, mmdb::imatrix bondPair,
205 int & nAtoms,
int maxNAtoms,
213 mmdb::PAtomName & ClinkAtom,
214 mmdb::PElement & ClinkEle,
215 mmdb::PAtomName & SlinkAtom,
216 mmdb::PElement & SlinkEle,
217 int & nLeavingAtoms );
229 int getGraph ( mmdb::io::PFile graphFile, mmdb::math::RPGraph G );
230 int getGraph ( mmdb::io::PFile graphFile,
int entryNo,
231 mmdb::math::RPGraph G,
int Hflag );
232 int getGraph ( mmdb::io::PFile graphFile, mmdb::math::RPGraph G,
234 int getGraph (
int entryNo, mmdb::math::RPGraph G,
int Hflag );
235 int getGraph ( mmdb::cpstr entryID, mmdb::math::RPGraph G,
257 #endif // CCP4SRS_BASE_H
mmdb::pstr getPath(mmdb::pstr &S, mmdb::cpstr FName)
Definition: ccp4srs_base.cpp:157
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.
Definition: ccp4srs_base.cpp:714
int unloadStructure(mmdb::cpstr entryID)
Definition: ccp4srs_base.cpp:151
int loadIndex(mmdb::cpstr srsPath)
Definition: ccp4srs_base.cpp:83
mmdb::pstr srsDir
Definition: ccp4srs_base.h:242
PPIndex index
Definition: ccp4srs_base.h:241
MemIO memIO
Definition: ccp4srs_base.h:240
PIndex getIndex(mmdb::cpstr entryID)
Definition: ccp4srs_base.cpp:134
Definition: ccp4srs_base.h:51
int getBonds(mmdb::cpstr entryID, mmdb::ivector nBonds, mmdb::imatrix bondPair, int &nAtoms, int maxNAtoms, int maxNBonds)
Retrieves bonds for referenced structure.
Definition: ccp4srs_base.cpp:792
int n_entries()
Definition: ccp4srs_base.h:97
int getGraph(mmdb::io::PFile graphFile, mmdb::math::RPGraph G)
Definition: ccp4srs_base.cpp:307
PMonomer getMonomer(mmdb::cpstr entryID)
Definition: ccp4srs_base.cpp:234
int getEntryNo(mmdb::cpstr entryID)
Definition: ccp4srs_base.cpp:164
void freeMemory()
Definition: ccp4srs_base.cpp:66
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)
Definition: ccp4srs_base.cpp:840
~Base()
Destructor.
Definition: ccp4srs_base.cpp:52
void init_base()
Definition: ccp4srs_base.cpp:56
Definition: ccp4srs_angle.cpp:42
int srsVersion
Definition: ccp4srs_base.h:243
int loadStructure(mmdb::cpstr entryID)
Definition: ccp4srs_base.cpp:146
int nEntries
Definition: ccp4srs_base.h:244
int getNofAtoms(mmdb::cpstr entryID)
Returns the number of atoms in the references monomer.
Definition: ccp4srs_base.cpp:561
Base()
Constructor.
Definition: ccp4srs_base.cpp:48
mmdb::io::PFile getStructFile()
Definition: ccp4srs_base.cpp:205
mmdb::io::PFile getGraphFile()
Definition: ccp4srs_base.cpp:219
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...
Definition: ccp4srs_base.cpp:617