OEAM1¶
class OEAM1 : public OEMolPotential::OEMolFunc1
Note
This is a low level api class that allows access to advanced
functionality from semi-empirical method calculations. It is recommended
that you use the high level api method
OEAssignCharges
with OEAM1Charges
options to assign AM1 charges
on a molecule.
The OEAM1
class calculates Mulliken-type partial
charges and other relevant quantities in a molecule using AM1 type
semi-empirical quantum mechanical methods.
The input must be a 3D molecule, and the AM1 parameters must be available for each atom type in the molecule.
- The following methods are publicly inherited from
OEFunc0
: - The following methods are publicly inherited from
OEFunc1
: - The following methods are publicly inherited from
OEMolFunc
: - The
OEAM1
class defines the following public methods:
Constructors¶
OEAM1()
OEAM1(const OEAM1Options&)
OEAM1(const OEAM1&)
Default and copy constructors.
Constructs an OEAM1
instance using the specified set of parameters.
CalcAM1¶
bool CalcAM1(OEAM1Results&, const OEMolBase&) const
Performs AM1 calculation on the specified molecule and fills up
the specified OEAM1Results
with calculated results.
Returns false
if calculation was not successful.
GetOptions¶
const OEAM1Options& GetOptions() const
Returns a reference to the OEAM1Options
instance as currently set for this OEAM1
.
GetResults¶
bool GetResults(OEAM1Results&) const
Fills up the specified OEAM1Results
with results
from the last calculation. Returns false
if a valid set of results
does not exist.