Open Babel
3.0
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#include <openbabel/data.h>
Public Member Functions | |
OBResidueData () | |
void | ParseLine (const char *) |
size_t | GetSize () |
bool | SetResName (const std::string &) |
int | LookupBO (const std::string &) |
int | LookupBO (const std::string &, const std::string &) |
bool | LookupType (const std::string &, std::string &, int &) |
bool | AssignBonds (OBMol &) |
void | Init () |
void | SetReadDirectory (char *dir) |
void | SetEnvironmentVariable (char *var) |
Protected Attributes | |
bool | _init |
const char * | _dataptr |
std::string | _filename |
std::string | _dir |
std::string | _subdir |
std::string | _envvar |
Table of common biomolecule residues (for PDB or other files).
Can assign atom types and bond orders for arbitrary residues
OBResidueData | ( | ) |
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virtual |
Specified by particular table classes (parses an individual data line)
Reimplemented from OBGlobalDataBase.
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inlinevirtual |
Reimplemented from OBGlobalDataBase.
bool SetResName | ( | const std::string & | s | ) |
Sets the table to access the residue information for a specified residue name
int LookupBO | ( | const std::string & | s | ) |
int LookupBO | ( | const std::string & | s1, |
const std::string & | s2 | ||
) |
bool LookupType | ( | const std::string & | atmid, |
std::string & | type, | ||
int & | hyb | ||
) |
Look up the atom type and hybridization for the atom label specified in the first argument for the current residue
bool AssignBonds | ( | OBMol & | mol | ) |
Assign bond orders, atom types and residues for the supplied OBMol based on the residue information assigned to atoms
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inherited |
Read in the data file, falling back as needed.
Referenced by OBRotorList::Init().
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inlineinherited |
Set the directory before calling Init()
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inlineinherited |
Set the environment variable to use before calling Init()
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protectedinherited |
Whether the data been read already.
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protectedinherited |
Default data table if file is unreadable.
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protectedinherited |
File to search for.
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protectedinherited |
Data directory for file if _envvar fails.
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protectedinherited |
Subdirectory (if using environment variable)
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protectedinherited |
Environment variable to check first.