ccp4srs
Version 1.0.0
|
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 char ccp4srs::ChiCenterID[20] |
typedef char ccp4srs::PlaneID[20] |
typedef char ccp4srs::TorsionID[20] |
enum ccp4srs::CCP4SRS_RC |
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_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 | ||
) |
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" |