BALL
1.4.1
|
#include <BALL/MOLMEC/MMFF94/MMFF94StretchBend.h>
MMFF94 bond stretch component
Definition at line 25 of file MMFF94StretchBend.h.
Default constructor.
BALL::MMFF94StretchBend::MMFF94StretchBend | ( | ForceField & | force_field | ) |
Constructor.
BALL::MMFF94StretchBend::MMFF94StretchBend | ( | const MMFF94StretchBend & | to_copy | ) |
Copy constructor
virtual BALL::MMFF94StretchBend::~MMFF94StretchBend | ( | ) | [virtual] |
Destructor.
void BALL::MMFF94StretchBend::AddDV3_ | ( | Vector3 & | f3, |
const TVector3< double > | d3 | ||
) | [inline, private] |
double BALL::MMFF94StretchBend::calculateBendEmpiricalForceConstant | ( | Atom & | atom1, |
Atom & | atom2, | ||
Atom & | atom3, | ||
double | angle_0 | ||
) | const |
Bend emperical force constant.
double BALL::MMFF94StretchBend::calculateBendEmpiricalReferenceAngle | ( | Atom & | atom1, |
Atom & | atom2, | ||
Atom & | atom3 | ||
) | const |
Bend emperical reference angle.
void BALL::MMFF94StretchBend::calculateDeltas_ | ( | ) | [private] |
Index BALL::MMFF94StretchBend::calculateSBTIJK | ( | Position | angle_type, |
bool | bond_type1, | ||
bool | bond_type2 | ||
) |
double BALL::MMFF94StretchBend::calculateStretchConstant | ( | const Bond & | bond, |
double | r0 | ||
) |
double BALL::MMFF94StretchBend::calculateStretchR0 | ( | const Bond & | bond | ) |
Calculate the radius value per Schomaker-Stevenson Rule.
void BALL::MMFF94StretchBend::errorOccured_ | ( | const String & | string, |
const Atom & | a1, | ||
const Atom & | a2, | ||
const Atom & | a3 | ||
) | [private] |
double BALL::MMFF94StretchBend::getBendEnergy | ( | ) | const |
const vector<Bend>& BALL::MMFF94StretchBend::getBends | ( | ) | const [inline] |
Definition at line 138 of file MMFF94StretchBend.h.
Position BALL::MMFF94StretchBend::getBendType | ( | const Bond & | bond1, |
const Bond & | bond2, | ||
Atom & | atom1, | ||
Atom & | atom2, | ||
Atom & | atom3 | ||
) | const |
const vector<StretchBend>& BALL::MMFF94StretchBend::getStretchBends | ( | ) | const [inline] |
Definition at line 144 of file MMFF94StretchBend.h.
const vector<Stretch>& BALL::MMFF94StretchBend::getStretches | ( | ) | const [inline] |
Definition at line 141 of file MMFF94StretchBend.h.
virtual bool BALL::MMFF94StretchBend::setup | ( | ) | throw (Exception::TooManyErrors) [virtual] |
Setup method.
Reimplemented from BALL::ForceFieldComponent.
bool BALL::MMFF94StretchBend::setupBends_ | ( | ) | [private] |
bool BALL::MMFF94StretchBend::setupStretchBends_ | ( | ) | [private] |
bool BALL::MMFF94StretchBend::setupStretches_ | ( | ) | [private] |
virtual double BALL::MMFF94StretchBend::updateBendEnergy | ( | ) | [virtual] |
virtual void BALL::MMFF94StretchBend::updateBendForces | ( | ) | [virtual] |
virtual double BALL::MMFF94StretchBend::updateEnergy | ( | ) | [virtual] |
Calculates and returns the component's energy.
Reimplemented from BALL::ForceFieldComponent.
virtual void BALL::MMFF94StretchBend::updateForces | ( | ) | [virtual] |
Calculates and returns the component's forces.
Reimplemented from BALL::ForceFieldComponent.
virtual double BALL::MMFF94StretchBend::updateStretchBendEnergy | ( | ) | [virtual] |
virtual void BALL::MMFF94StretchBend::updateStretchBendForces | ( | ) | [virtual] |
virtual double BALL::MMFF94StretchBend::updateStretchEnergy | ( | ) | [virtual] |
virtual void BALL::MMFF94StretchBend::updateStretchForces | ( | ) | [virtual] |
double BALL::MMFF94StretchBend::bend_c_[] [static, private] |
Definition at line 187 of file MMFF94StretchBend.h.
String BALL::MMFF94StretchBend::bend_elements_[] [static, private] |
Definition at line 188 of file MMFF94StretchBend.h.
bool BALL::MMFF94StretchBend::bend_enabled_ [private] |
Definition at line 195 of file MMFF94StretchBend.h.
double BALL::MMFF94StretchBend::bend_energy_ [private] |
Definition at line 191 of file MMFF94StretchBend.h.
Definition at line 183 of file MMFF94StretchBend.h.
double BALL::MMFF94StretchBend::bend_z_[] [static, private] |
Definition at line 186 of file MMFF94StretchBend.h.
vector<Bend> BALL::MMFF94StretchBend::bends_ [private] |
Definition at line 178 of file MMFF94StretchBend.h.
MMFF94* BALL::MMFF94StretchBend::mmff94_ [private] |
Definition at line 194 of file MMFF94StretchBend.h.
Definition at line 184 of file MMFF94StretchBend.h.
Definition at line 192 of file MMFF94StretchBend.h.
vector<StretchBend> BALL::MMFF94StretchBend::stretch_bends_ [private] |
Definition at line 180 of file MMFF94StretchBend.h.
Definition at line 195 of file MMFF94StretchBend.h.
Definition at line 190 of file MMFF94StretchBend.h.
const MMFF94StretchParameters* BALL::MMFF94StretchBend::stretch_parameters_ [private] |
Definition at line 182 of file MMFF94StretchBend.h.
Definition at line 195 of file MMFF94StretchBend.h.
vector<Stretch> BALL::MMFF94StretchBend::stretches_ [private] |
Definition at line 179 of file MMFF94StretchBend.h.