BALL::MMFF94StretchBend Class Reference
[MMFF94 Force Field.]
#include <BALL/MOLMEC/MMFF94/MMFF94StretchBend.h>
List of all members.
Classes |
| struct | Bend |
| | see MMFFANG.PAR More...
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| struct | Stretch |
| struct | StretchBend |
Public Member Functions |
| | MMFF94StretchBend () |
| | MMFF94StretchBend (ForceField &force_field) |
| | MMFF94StretchBend (const MMFF94StretchBend &to_copy) |
| virtual | ~MMFF94StretchBend () |
| virtual bool | setup () throw (Exception::TooManyErrors) |
| virtual double | updateEnergy () |
| | Calculates and returns the component's energy.
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| virtual double | updateBendEnergy () |
| virtual double | updateStretchEnergy () |
| virtual double | updateStretchBendEnergy () |
| double | getStretchEnergy () const |
| double | getBendEnergy () const |
| double | getStretchBendEnergy () const |
| virtual void | updateForces () |
| | Calculates and returns the component's forces.
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| virtual void | updateBendForces () |
| virtual void | updateStretchForces () |
| virtual void | updateStretchBendForces () |
| const vector< Bend > & | getBends () const |
| const vector< Stretch > & | getStretches () const |
| const vector< StretchBend > & | getStretchBends () const |
| Index | calculateSBTIJK (Position angle_type, bool bond_type1, bool bond_type2) |
| Position | getBendType (const Bond &bond1, const Bond &bond2, Atom &atom1, Atom &atom2, Atom &atom3) const |
| double | calculateBendEmpiricalReferenceAngle (Atom &atom1, Atom &atom2, Atom &atom3) const |
| | Bend emperical reference angle.
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| double | calculateBendEmpiricalForceConstant (Atom &atom1, Atom &atom2, Atom &atom3, double angle_0) const |
| | Bend emperical force constant.
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| double | calculateStretchR0 (const Bond &bond) |
| | Calculate the radius value per Schomaker-Stevenson Rule.
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| double | calculateStretchConstant (const Bond &bond, double r0) |
Private Member Functions |
| void | AddDV3_ (Vector3 &f3, const TVector3< double > d3) |
| void | calculateDeltas_ () |
| bool | setupBends_ () |
| bool | setupStretches_ () |
| bool | setupStretchBends_ () |
| void | errorOccured_ (const String &string, const Atom &a1, const Atom &a2, const Atom &a3) |
Private Attributes |
| vector< Bend > | bends_ |
| vector< Stretch > | stretches_ |
| vector< StretchBend > | stretch_bends_ |
| const MMFF94StretchParameters * | stretch_parameters_ |
| MMFF94BendParameters | bend_parameters_ |
| MMFF94StretchBendParameters | sb_parameters_ |
| double | stretch_energy_ |
| double | bend_energy_ |
| double | stretch_bend_energy_ |
| MMFF94 * | mmff94_ |
| bool | stretch_enabled_ |
| bool | bend_enabled_ |
| bool | stretchbend_enabled_ |
Static Private Attributes |
| static double | bend_z_ [] |
| static double | bend_c_ [] |
| static String | bend_elements_ [] |
Detailed Description
MMFF94 bond stretch component
Definition at line 25 of file MMFF94StretchBend.h.
Constructor & Destructor Documentation
| BALL::MMFF94StretchBend::MMFF94StretchBend |
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| BALL::MMFF94StretchBend::MMFF94StretchBend |
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ForceField & |
force_field |
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| virtual BALL::MMFF94StretchBend::~MMFF94StretchBend |
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[virtual] |
Member Function Documentation
| double BALL::MMFF94StretchBend::calculateBendEmpiricalForceConstant |
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Atom & |
atom1, |
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Atom & |
atom2, |
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Atom & |
atom3, |
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double |
angle_0 | |
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| | const |
Bend emperical force constant.
| double BALL::MMFF94StretchBend::calculateBendEmpiricalReferenceAngle |
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Atom & |
atom1, |
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Atom & |
atom2, |
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Atom & |
atom3 | |
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| | const |
Bend emperical reference angle.
| void BALL::MMFF94StretchBend::calculateDeltas_ |
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[private] |
| double BALL::MMFF94StretchBend::calculateStretchConstant |
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const Bond & |
bond, |
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double |
r0 | |
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| double BALL::MMFF94StretchBend::calculateStretchR0 |
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const Bond & |
bond |
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Calculate the radius value per Schomaker-Stevenson Rule.
| void BALL::MMFF94StretchBend::errorOccured_ |
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const String & |
string, |
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const Atom & |
a1, |
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const Atom & |
a2, |
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const Atom & |
a3 | |
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| | [private] |
| double BALL::MMFF94StretchBend::getBendEnergy |
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const |
| const vector<Bend>& BALL::MMFF94StretchBend::getBends |
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const [inline] |
| double BALL::MMFF94StretchBend::getStretchBendEnergy |
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const |
| const vector<StretchBend>& BALL::MMFF94StretchBend::getStretchBends |
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const [inline] |
| double BALL::MMFF94StretchBend::getStretchEnergy |
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const |
| const vector<Stretch>& BALL::MMFF94StretchBend::getStretches |
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const [inline] |
| bool BALL::MMFF94StretchBend::setupBends_ |
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[private] |
| bool BALL::MMFF94StretchBend::setupStretchBends_ |
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[private] |
| bool BALL::MMFF94StretchBend::setupStretches_ |
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[private] |
| virtual double BALL::MMFF94StretchBend::updateBendEnergy |
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[virtual] |
| virtual void BALL::MMFF94StretchBend::updateBendForces |
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[virtual] |
| virtual double BALL::MMFF94StretchBend::updateEnergy |
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[virtual] |
| virtual void BALL::MMFF94StretchBend::updateForces |
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[virtual] |
| virtual double BALL::MMFF94StretchBend::updateStretchBendEnergy |
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[virtual] |
| virtual void BALL::MMFF94StretchBend::updateStretchBendForces |
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[virtual] |
| virtual double BALL::MMFF94StretchBend::updateStretchEnergy |
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[virtual] |
| virtual void BALL::MMFF94StretchBend::updateStretchForces |
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[virtual] |
Member Data Documentation
