OETorLib

class OETorLib

This class represents OETorLib.

Constructors

OETorLib()
OETorLib(const unsigned type)

Default and copy constructors. The constructor with the type parameter allows the user to set the torsion library type from values in the OETorLibType namespace.

operator bool

operator bool() const

Returns false if the OETorLib object is empty, otherwise returns true.

AddTorsionLibrary
bool AddTorsionLibrary(const std::string &)
bool AddTorsionLibrary(OEPlatform::oeistream &)
Takes a string or an oeistream object to add a torsion library. This will put the new torsion library above the current torsion library, which means that they will be checked first for a match. To replace the torsion library, call OETorLib.SetTorsionLibrary. Method returns True if the library is added successfully.
AddTorsionRule
bool AddTorsionRule(const std::string &)
Add a single torsion rule as a string. The format for rules is a SMARTS pattern followed by the torsion angles. Method returns True if the rule is added successfully. The following is an example of a general rule:
[*:1][CH2:2][a:3][a:4] 0 180 90 -90 45 -45 135 -135
The following code demonstrates how to add a new torsion rule to an existing OEOmega object named omega.

ClearTorsionLibrary
void ClearTorsionLibrary()
Clears the current torsion library. Omega cannot operate with an empty torsion library, so a new torsion library must be set before running Omega.

GetTorRule
const OEChem::OESubSearch* GetTorRule(const OEChem::OEMolBase&,
      const OEChem::OEBondBase&) const
Returns the torsion rule associated with the specified bond of the specified molecule. Method returns a null pointer if a torsion rule is not found. The rules are stored as OESubSearch objects.
See also

OEGetTorValues function.

GetTorRules
OESystem::OEIterBase<OEChem::OESubSearch> *GetTorRules()
Returns an iterator over the torsion rules. The rules are stored as OESubSearch objects.

HasTorRule
bool HasTorRule(const OEChem::OEMolBase&, const OEChem::OEBondBase&) const
Checks if a torsion rule exists with the specified bond of the specified molecule. Returns true if a rule exists.

ResetTorsionLibrary
bool ResetTorsionLibrary()
Resets the torsion library stored internally by Omega. Method returns True if the library is reset successfully.

SetTorsionLibrary
bool SetTorsionLibrary(const std::string &)
bool SetTorsionLibrary(OEPlatform::oeistream &)
bool SetTorsionLibrary(unsigned int type)
Replaces the current torsion library with the one passed in as an argument. If the argument is a type, it is expected to be a value in the OETorLibType namespace. Method returns True if the library is set successfully.