ccp4srs  Version 1.0.0
Classes | Typedefs | Enumerations | Functions | Variables
ccp4srs Namespace Reference

Classes

class  Angle
 
class  Atom
 
struct  AtomPair
 
class  Base
 
class  Bond
 
class  Chem
 
class  ChiCenter
 
class  Container
 
struct  DASelHnds
 
class  Entry
 
class  Index
 
class  Manager
 
class  MemIO
 
class  Monomer
 
struct  MPFilePos
 
class  Plane
 
class  Smiles
 
class  Torsion
 
class  Tree
 

Typedefs

typedef char ChiCenterID[20]
 
typedef char PlaneID[20]
 
typedef char TorsionID[20]
 

Enumerations

enum  CCP4SRS_VERSION { MAJOR_VERSION = 1, MINOR_VERSION = 0, MICRO_VERSION = 0 }
 
enum  CCP4SRS_RC {
  CCP4SRS_noDonors = 4, CCP4SRS_noAcceptors = 3, CCP4SRS_noHBonds = 2, CCP4SRS_Incomplete = 1,
  CCP4SRS_Ok = 0, CCP4SRS_WrongBondType = -1, CCP4SRS_IndexCorrupt = -2, CCP4SRS_FileNotFound = -3,
  CCP4SRS_EntryNotFound = -4, CCP4SRS_ReadErrors = -5, CCP4SRS_EmptyResidue = -6, CCP4SRS_NoAtomsFound = -7,
  CCP4SRS_NoBonds = -8, CCP4SRS_EmptyResSet = -9, CCP4SRS_Fail = -10, CCP4SRS_SVD_Fail = -11,
  CCP4SRS_noCoordHierarchy = -12, CCP4SRS_BrokenBonds = -13
}
 

Functions

 DefineClass (Angle)
 
void get_atom_from_cif (int &index, mmdb::mmcif::PLoop loop, mmdb::cpstr Tag, int row, Container< Atom > &atoms, int &rc)
 
void get_atom_from_cif (int &index, mmdb::mmcif::PStruct mmCIFStruct, mmdb::cpstr Tag, Container< Atom > &atoms, int &rc)
 
void add_atom_to_cif (mmdb::mmcif::PLoop loop, int atom_no, Container< Atom > &atoms)
 
 DefineClass (Atom)
 
int _makeChirInd (char chirality)
 
int _findName (mmdb::PAtomName Nams, mmdb::cpstr N, int len)
 
 DefineClass (Base)
 
void get_bond_type_from_cif_ccp4 (int &type, mmdb::mmcif::PLoop loop, mmdb::cpstr Tag, int row, int &rc)
 
void get_bond_type_from_cif_rcsb (int &type, mmdb::mmcif::PLoop loop, mmdb::cpstr Tag, int row, int &rc)
 
void get_bond_type_from_cif (int &type, mmdb::mmcif::PStruct mmCIFStruct, mmdb::cpstr Tag, int &rc)
 
void add_bond_type_to_cif (mmdb::mmcif::PLoop loop, int type)
 
 DefineClass (Bond)
 
void _addAtomPair (mmdb::PAtom a1, mmdb::PAtom a2, PAtomPair &Pair, int &nPairs, int &nPAlloc)
 
 DefineClass (Chem)
 
 DefineClass (ChiCenter)
 
 DefineClass (Entry)
 
 DefineClass (Index)
 
 DefineClass (Manager)
 
int superpose_atoms (mmdb::mat44 &T, PPAtom A1, mmdb::PPAtom A2, int nAtoms, mmdb::rmatrix &A, mmdb::rmatrix &U, mmdb::rmatrix &V, mmdb::rvector &W, mmdb::rvector &RV1)
 
int makeElementType (int ElType, char chirality)
 
 DefineClass (Monomer)
 
 DefineClass (Plane)
 
 DefineClass (Smiles)
 
 DefineClass (Torsion)
 
 DefineClass (Tree)
 
 DefineStructure (AtomPair)
 
 DefineStructure (DASelHnds)
 
 DefineClass (MemIO)
 
 DefineStructure (MPFilePos)
 
 DefineClass (MPFile) class MPFile
 

Variables

const int CCP4SRS_file_version = 3
 
mmdb::cpstr srsIndexFile = "index.srs"
 
mmdb::cpstr srsGraphFile = "graph.srs"
 
mmdb::cpstr srsStructFile = "struct.srs"
 
const int AtomID_NA = -10000
 

Typedef Documentation

typedef char ccp4srs::ChiCenterID[20]
typedef char ccp4srs::PlaneID[20]
typedef char ccp4srs::TorsionID[20]

Enumeration Type Documentation

Enumerator
CCP4SRS_noDonors 
CCP4SRS_noAcceptors 
CCP4SRS_noHBonds 
CCP4SRS_Incomplete 
CCP4SRS_Ok 
CCP4SRS_WrongBondType 
CCP4SRS_IndexCorrupt 
CCP4SRS_FileNotFound 
CCP4SRS_EntryNotFound 
CCP4SRS_ReadErrors 
CCP4SRS_EmptyResidue 
CCP4SRS_NoAtomsFound 
CCP4SRS_NoBonds 
CCP4SRS_EmptyResSet 
CCP4SRS_Fail 
CCP4SRS_SVD_Fail 
CCP4SRS_noCoordHierarchy 
CCP4SRS_BrokenBonds 
Enumerator
MAJOR_VERSION 

major version

MINOR_VERSION 

minor version

MICRO_VERSION 

micro version

Function Documentation

void ccp4srs::_addAtomPair ( mmdb::PAtom  a1,
mmdb::PAtom  a2,
PAtomPair &  Pair,
int &  nPairs,
int &  nPAlloc 
)
int ccp4srs::_findName ( mmdb::PAtomName  Nams,
mmdb::cpstr  N,
int  len 
)
int ccp4srs::_makeChirInd ( char  chirality)
void ccp4srs::add_atom_to_cif ( mmdb::mmcif::PLoop  loop,
int  atom_no,
Container< Atom > &  atoms 
)
void ccp4srs::add_bond_type_to_cif ( mmdb::mmcif::PLoop  loop,
int  type 
)
ccp4srs::DefineClass ( Angle  )
ccp4srs::DefineClass ( ChiCenter  )
ccp4srs::DefineClass ( Entry  )
ccp4srs::DefineClass ( Index  )
ccp4srs::DefineClass ( Plane  )
ccp4srs::DefineClass ( Torsion  )
ccp4srs::DefineClass ( Bond  )
ccp4srs::DefineClass ( Tree  )
ccp4srs::DefineClass ( MemIO  )
ccp4srs::DefineClass ( Manager  )
ccp4srs::DefineClass ( Base  )
ccp4srs::DefineClass ( Smiles  )
ccp4srs::DefineClass ( Chem  )
ccp4srs::DefineClass ( Atom  )
ccp4srs::DefineClass ( Monomer  )
ccp4srs::DefineClass ( MPFile  )
ccp4srs::DefineStructure ( MPFilePos  )
ccp4srs::DefineStructure ( AtomPair  )
ccp4srs::DefineStructure ( DASelHnds  )
void ccp4srs::get_atom_from_cif ( int &  index,
mmdb::mmcif::PLoop  loop,
mmdb::cpstr  Tag,
int  row,
Container< Atom > &  atoms,
int &  rc 
)
void ccp4srs::get_atom_from_cif ( int &  index,
mmdb::mmcif::PStruct  mmCIFStruct,
mmdb::cpstr  Tag,
Container< Atom > &  atoms,
int &  rc 
)
void ccp4srs::get_bond_type_from_cif ( int &  type,
mmdb::mmcif::PStruct  mmCIFStruct,
mmdb::cpstr  Tag,
int &  rc 
)
void ccp4srs::get_bond_type_from_cif_ccp4 ( int &  type,
mmdb::mmcif::PLoop  loop,
mmdb::cpstr  Tag,
int  row,
int &  rc 
)
void ccp4srs::get_bond_type_from_cif_rcsb ( int &  type,
mmdb::mmcif::PLoop  loop,
mmdb::cpstr  Tag,
int  row,
int &  rc 
)
int ccp4srs::makeElementType ( int  ElType,
char  chirality 
)
int ccp4srs::superpose_atoms ( mmdb::mat44 &  T,
PPAtom  A1,
mmdb::PPAtom  A2,
int  nAtoms,
mmdb::rmatrix &  A,
mmdb::rmatrix &  U,
mmdb::rmatrix &  V,
mmdb::rvector &  W,
mmdb::rvector &  RV1 
)

Variable Documentation

const int ccp4srs::AtomID_NA = -10000
const int ccp4srs::CCP4SRS_file_version = 3
mmdb::cpstr ccp4srs::srsGraphFile = "graph.srs"
mmdb::cpstr ccp4srs::srsIndexFile = "index.srs"
mmdb::cpstr ccp4srs::srsStructFile = "struct.srs"