assignParameters(Position stretch_bend_type,
const Atom &atom1, const Atom &atom2, const Atom
&atom3, double &kba_ijk, double &kba_kji) const
(defined in BALL::MMFF94StretchBendParameters) |
BALL::MMFF94StretchBendParameters |
|
buffered_parameters_ (defined in BALL::MMFF94StretchBendParameters) |
BALL::MMFF94StretchBendParameters |
[mutable, protected] |
clear() |
BALL::MMFF94StretchBendParameters |
[virtual] |
equiv_ (defined in BALL::MMFF94ParametersBase) |
BALL::MMFF94ParametersBase |
[protected] |
getIndex_(Position stretch_bend_type, Position
atom_type1, Position atom_type2, Position atom_type3) const
(defined in BALL::MMFF94StretchBendParameters) |
BALL::MMFF94StretchBendParameters |
[protected] |
getIndexByRow_(Position r1, Position r2,
Position r3) const (defined in BALL::MMFF94StretchBendParameters) |
BALL::MMFF94StretchBendParameters |
[protected] |
is_initialized_ (defined in BALL::MMFF94ParametersBase) |
BALL::MMFF94ParametersBase |
[protected] |
isInitialized() (defined in BALL::MMFF94ParametersBase) |
BALL::MMFF94ParametersBase |
|
MMFF94ParametersBase() |
BALL::MMFF94ParametersBase |
|
MMFF94StretchBendParameters() |
BALL::MMFF94StretchBendParameters |
|
number_expected_fields_ (defined in BALL::MMFF94ParametersBase) |
BALL::MMFF94ParametersBase |
[protected] |
operator=(const MMFF94StretchBendParameters
¶m) |
BALL::MMFF94StretchBendParameters |
|
BALL::MMFF94ParametersBase::operator=(const
MMFF94ParametersBase &) |
BALL::MMFF94ParametersBase |
|
parameters_ |
BALL::MMFF94StretchBendParameters |
[protected] |
parameters_by_row_ (defined in BALL::MMFF94StretchBendParameters) |
BALL::MMFF94StretchBendParameters |
[protected] |
readEmpiricalParameters(Parameters &p, const String
§ion) |
BALL::MMFF94StretchBendParameters |
|
readParameters(Parameters &p, const String
§ion) (defined in BALL::MMFF94ParametersBase) |
BALL::MMFF94ParametersBase |
|
setEquivalences(const MMFF94AtomTypeEquivalences
&equi) (defined in BALL::MMFF94ParametersBase) |
BALL::MMFF94ParametersBase |
|
setup_(const vector< vector< String >
> &) (defined in BALL::MMFF94StretchBendParameters) |
BALL::MMFF94StretchBendParameters |
[protected, virtual] |
StretchBendMap typedef |
BALL::MMFF94StretchBendParameters |
|
~MMFF94ParametersBase() |
BALL::MMFF94ParametersBase |
[virtual] |
~MMFF94StretchBendParameters() |
BALL::MMFF94StretchBendParameters |
[virtual] |