forcefields::Ccl Class Reference

Quartic intramolecular potential for water. More...

#include <ccl.hpp>

Inheritance diagram for forcefields::Ccl:

Classes
struct	Rho
	\( \rho \) parameter in paper. More...
struct	Dtheta
	\( \Delta \theta \) parameter in paper. More...

Public Member Functions
	Ccl ()
void	computeHH_O_ (const int nAtoms, const double R[], double F[], double &U, const double b[])
	Compute the forces and the energy.
void	computeHH_O_ (const int nAtoms, const double R[], double F[], double &U, const double b[], const bool fixed[])
	Compute the forces and the energy (with fixed atom optimisation).
char const *	getName () const
	Name of the potential.
Public Member Functions inherited from forcefields::PotentialBase
	PotentialBase ()
	Non bond interaction cutoff.
	PotentialBase (double cutoff, double switchingWidth)
virtual	~PotentialBase ()
double	getCutoff () const
void	setCutoff (double cutoff)
double	getSwitchingWidth () const
	Width of the switching zone.
void	setSwitchingWidth (double width)

Protected Member Functions
	Ccl (double cutoff, double switchingWidth)
	Constructor with cutoff for derived classes.
void	intramolecular (double const rh1[], double const rh2[], double const ro[], double fh1[], double fh2[], double fo[], double &energy)
	Interactions inside one molecules.
void	initialiseRho (Vector3 const &v, Rho &r)
	Initialise Rho.
void	initialiseDtheta (Vector3 const &v1, Vector3 const &v2, Dtheta &dth, double const thetaEquilibrium)
	Initialise Dtheta.
void	intramolecular (Rho const &ro1, Rho const &ro2, Dtheta const &dth, double &energy, double fh1[], double fh2[], double fo[])
	Compute intramolecular energy and forces.
Protected Member Functions inherited from forcefields::PotentialBase
void	restrainAngle (double const r1[], double const r2[], double const r3[], double f1[], double f2[], double f3[], double &u, const double k, const double aeq)
	Angular quadratic restraints.
void	calculateCentre (double const r1[], double const r2[], double rc[])
	Calculate centre of two points.
void	calculateCentre (double const r1[], double const r2[], double const r3[], double rc[])
	Calculate centre of three points.
void	calculateWeightedCentre (double const w1, double const w2, double const w3, double const r1[], double const r2[], double const r3[], double rc[])
	Calculate barycentre.
void	coulombWithCutoff (const double r1[], const double r2[], double f1[], double f2[], double &u, double const qq)
	Coulomb interaction with single charge based cutoff.
void	coulomb (const double r1[], const double r2[], double f1[], double f2[], double &u, double const qq)
	Compute Coulomb interaction between two charges.
void	coulomb (double distance, double &force, double &energy, double const qq)
	Compute Coulomb interaction between two charges.
void	spreadForce (double f1[], double f2[], double const fc[])
	Spread force on centre to other points.
void	spreadForce (double f1[], double f2[], double f3[], double const fc[])
	Spread force on centre to other points.
void	spreadWeightedForce (double const w1, double const w2, double const w3, double f1[], double f2[], double f3[], double const fc[])
	Spread force on barycentre to atoms.
template<int N, class R, class F>
void	addForces (ChargeGroup< N, R, F > const &g1, ChargeGroup< N, R, F > &g2)
	Increment forces.
template<int N, class R, class F>
void	switching (ChargeGroup< N, R, F > &g1, ChargeGroup< N, R, F > &g2, double &energy, double cutoff, double switchingWidth)
void	computePt (int const nAtoms, double positions[], double forces[], double &energy, double const periods[], bool const fixed[])
	Potential for Platinum.
void	restrainLength (const double R1[], const double R2[], double F1[], double F2[], double &u, const double k, const double r0)
	Compute quadratic restraints between two atoms.
void	lennardJones (double const distance, double &force, double &energy, double const epsilon, double const sigma)
	Lennard-Jones 12-6 between two atoms.
void	lennardJones (const double R1[], const double R2[], double F1[], double F2[], double &E, double const epsilon, double const sigma)
	Lennard-Jones 12-6 between two atoms.
void	lennardJonesWithCutoff (double const r1[], double const r2[], double f1[], double f2[], double &energy, double const epsilon, double const sigma)
	Lennard Jones 12-6 Potential with cutoff.
void	switching (double const distance, double &force, double &energy)
	Smooth cutoff switch off.
void	switching (double const r1[], double const r2[], double f1[], double f2[], double &energy)
	Smooth cutoff switch off.
double	applyPeriodicity1 (double r, int const axis)
	Minimum image representation.
void	applyPeriodicity1 (double r[])
	Minimum image representation.
void	distance (const double x[], const double y[], double z[], double &z1, double &z2)
	Distance vector, norm and norm square.
void	distance (const double x[], const double y[], double z[], double &z1)
	Distance.
void	distance (const double x[], const double y[], double z[])
	Distance vector, norm.
void	distance (const double x[], const double y[], double &z1)
	Distance.
void	distance (const double x[], const double y[], Vector3 &z)
	Distance vector, norm and norm square.
void	setPeriodicity (const double periods[])
	Set periodicity.
double	unBreak1 (double const r, double const ref, int const axis)
	Undo the separation of two atoms created by the periodic boundaries.
void	unBreak1 (double r[], double const ref[])
	Undo the separation of two atoms created by the periodic boundaries.

Static Protected Attributes
static double const	re_ = re_
	Distance OH at equilibrium.
static double const	thetae_ = thetae_
	Distance OH at equilibrium.
static const double	ONE_OVER_4_PI_EPSILON0
static const double	EPSILON_PT = 0.68165797577788501
	Platinum Lennard-Jones.
static const double	SIGMA_PT = 2.54

Private Member Functions
template<int H, int O>
void	computeTemplate (const int nMolecules, const double(*const rh1)[H *3], const double(*const rh2)[H *3], const double(*const ro)[O *3], double(*const fh1)[H *3], double(*const fh2)[H *3], double(*const fo)[O *3], double &energy, double const b[], bool const (*const xh1)[H]=0, bool const (*const xh2)[H]=0, bool const (*const xo)[O]=0)
	Compute forces and energy.
void	ro_2 (Rho const &ro1, Rho const &ro2, double &energy, double &d1, double &d2)
	Energy and derivatives for Term 1.
void	ro1_ro2 (Rho const &s1, Rho const &s2, double &energy, double &d1, double &d2)
void	ro_theta (Rho const &s1, Rho const &s2, Dtheta const &s3, double &energy, double &d1, double &d2, double &d3)
void	theta_2 (Dtheta const &s3, double &energy, double &d3)
	Energy and derivatives for Term 4.
void	ro_3 (Rho const &s1, Rho const &s2, double &energy, double &d1, double &d2)
void	ro_ro1_ro2 (Rho const &s1, Rho const &s2, double &energy, double &d1, double &d2)
void	ro_2_theta (Rho const &s1, Rho const &s2, Dtheta const &s3, double &energy, double &d1, double &d2, double &d3)
void	ro1_ro2_theta (Rho const &s1, Rho const &s2, Dtheta const &s3, double &energy, double &d1, double &d2, double &d3)
void	ro_theta_2 (Rho const &s1, Rho const &s2, Dtheta const &s3, double &energy, double &d1, double &d2, double &d3)
void	theta_3 (Dtheta const &s3, double &energy, double &d3)
void	ro_4 (Rho const &s1, Rho const &s2, double &energy, double &d1, double &d2)
void	ro1_ro2_ro_2 (Rho const &s1, Rho const &s2, double &energy, double &d1, double &d2)
void	ro1_2_ro2_2 (Rho const &s1, Rho const &s2, double &energy, double &d1, double &d2)
void	ro_3_theta (Rho const &s1, Rho const &s2, Dtheta const &s3, double &energy, double &d1, double &d2, double &d3)
void	ro_ro1_ro2_theta (Rho const &s1, Rho const &s2, Dtheta const &s3, double &energy, double &d1, double &d2, double &d3)
void	ro_2_theta_2 (Rho const &s1, Rho const &s2, Dtheta const &s3, double &energy, double &d1, double &d2, double &d3)
void	ro1_ro2_theta_2 (Rho const &s1, Rho const &s2, Dtheta const &s3, double &energy, double &d1, double &d2, double &d3)
void	theta_4 (Dtheta const &s3, double &energy, double &d3)

Additional Inherited Members
static double	applyPeriodicity0 (double r, double const period)
	Minimum image representation.
static void	applyPeriodicity0 (double r[], double const periods[])
	Minimum image representation.
Static Protected Member Functions inherited from forcefields::PotentialBase
static void	divide (double v[], double const divisor)
	Divide vector.
static double *	crossProduct (const double v[], const double w[], double e[])
	Cross product.
static double	dotProduct (double const v[], double const w[])
	Dot product.
static void	multiply (double v[], double const factor)
	Multiply vector.
static double	norm (double const v[])
	Norm of 3D vector.
static void	normalise (double v[])
	Normalise 3D vector \( \frac{\mathbf v}{ |\mathbf v|} \).
static double	isoscelesBase (double length, double angle)
	Calculate the base of an isosceles triangle.
static double	epsilon (double const A, double const B)
	Conversion for Lennard-Jones.
static double	sigma (double const A, double const B)
	Conversion for Lennard-Jones.
static double	smithKongEpsilon (double sigma1, double epsilon1, double sigma2, double epsilon2)
	Smith and Kong combination rules.
static double	smithKongSigma (double sigma1, double epsilon1, double sigma2, double epsilon2)
	Smith and Kong combination rules.
static double	unBreak0 (double const r, double const ref, double const period)
	Undo the separation of two atoms created by the periodic boundaries.
static void	unBreak0 (double r[], double const ref[], double const periods[])
	Undo the separation of two atoms created by the periodic boundaries.
Protected Attributes inherited from forcefields::PotentialBase
double	cutoff_
double	periods_ [3]
double	switchingWidth_

Detailed Description

Quartic intramolecular potential for water.

This is a potential to intramolecular interaction in water published by Carney, Curtiss and Langhoff. The functions and parameters for the potential are in Table II of the publication.

References

Improved Potential Functions for Bent AB2 Molecules: Water and Ozone. GD Carney, LA Curtiss, SR Langhoff, J. Mol. Spectroscopy 1976, vol. 61, p. 371-381

Definition at line 22 of file ccl.hpp.

Constructor & Destructor Documentation

Ccl() [1/2]

forcefields::Ccl::Ccl ( )

inline

Definition at line 24 of file ccl.hpp.

{}

Ccl() [2/2]

forcefields::Ccl::Ccl ( double cutoff, double switchingWidth )

protected

Constructor with cutoff for derived classes.

Ccl does not use any cutoff (bond interaction only). The constructor is for derived class that may require it.

Definition at line 167 of file ccl.cpp.

    : PotentialBase(cutoff, switchingWidth) {}

Member Function Documentation

computeHH_O_() [1/2]

void forcefields::Ccl::computeHH_O_	(	const int	nAtoms,
		const double	R[],
		double	F[],
		double &	U,
		const double	b[] )

Compute the forces and the energy.

The order of the atoms is very important. For this function the order is H1, H1, H2, H2, etc ... , O1, O2, etc ... The numbers are for the molecules. The suffix HH_O_ is to reminds the ordering of the atoms. It indicates the position of the atoms of the first molecule, while the underscore marks the locations of other atoms.

Parameters

[in]	nAtoms	Number of Atoms.
[in]	R	coordinates.
[out]	F	Forces.
[out]	U	Potential energy.
[in]	b	Periodic boundaries.

Warning

Be careful with the order of the atoms.

Definition at line 125 of file ccl.cpp.

                                                    {
  computeHH_O_(nAtoms, R, F, U, b, 0);
}

computeHH_O_() [2/2]

void forcefields::Ccl::computeHH_O_	(	const int	nAtoms,
		const double	R[],
		double	F[],
		double &	U,
		const double	b[],
		const bool	fixed[] )

Compute the forces and the energy (with fixed atom optimisation).

In a simulation, some atoms may be fixed (not allowed to move). Computing the interaction between two fixed atoms is useless. When the potential knows which atoms are fixed, it can avoid these useless computations.

Parameters

[in]	nAtoms	Number of Atoms.
[in]	R	coordinates.
[out]	F	Forces.
[out]	U	Potential energy.
[in]	b	Periodic boundaries.
[in]	fixed	The length of the array must be equal to nAtoms in compute(). True when atom is fixed, false otherwise.

See also

Check compute() for the order of the atoms.

Definition at line 143 of file ccl.cpp.

                                                                        {
  int const nMolecules = nAtoms / 3;
  const double (*const rh1)[6] = reinterpret_cast<const double (*)[6]>(R);
  const double (*const rh2)[6] = reinterpret_cast<const double (*)[6]>(&R[3]);
  const double (*const ro)[3] =
      reinterpret_cast<const double (*)[3]>(&R[nMolecules * 6]);
  double (*const fh1)[6] = reinterpret_cast<double (*)[6]>(F);
  double (*const fh2)[6] = reinterpret_cast<double (*)[6]>(&F[3]);
  double (*const fo)[3] = reinterpret_cast<double (*)[3]>(&F[nMolecules * 6]);
  bool const(*const xh1)[2] = reinterpret_cast<bool const(*)[2]>(fixed);
  bool const(*const xh2)[2] = reinterpret_cast<bool const(*)[2]>(&fixed[1]);
  bool const(*const xo)[1] =
      reinterpret_cast<bool const(*)[1]>(&fixed[nMolecules * 2]);
  computeTemplate(nMolecules, rh1, rh2, ro, fh1, fh2, fo, U, b, xh1, xh2, xo);
}

computeTemplate()

template<int H, int O>

void forcefields::Ccl::computeTemplate ( const int nMolecules, const double(*) rh1[H *3], const double(*) rh2[H *3], const double(*) ro[O *3], double(*) fh1[H *3], double(*) fh2[H *3], double(*) fo[O *3], double & energy, double const b[], bool const (*) xh1[H] = 0, bool const (*) xh2[H] = 0, bool const (*) xo[O] = 0 )

private

Compute forces and energy.

The function calculates and returns the energy and forces applied on each atom. The function has preconditions with which the user must comply before calling this function. The periodic boundaries must set with (setPeriodicity()). The content of and arrays fh1 , fh2 , fo must be zero for all elements.
Arrays ending in h1 are for the hydrogen one of the molecules and those ending in h2 for hydrogen 2.

Parameters

[in]	nMolecules	Number of molecules.
[in]	rh1, rh2, ro	Positions of hydrogens and oxygens.
[in,out]	fh1, fh2, fo	Forces on hydrogens and oxygens.
[in,out]	energy	Potential energy.
[in]	b	Periodic boundaries.
[in]	xh1, xh2, xo	Tell which atoms are fixed and which are movable. This parameter are optional. When provided, interaction between fixed atoms are skipped. The three arrays xh1, xh2, xo must be provided for the optimisation to work.

Warning

Remember the preconditions.

Definition at line 318 of file ccl.cpp.

                               {
  for (int i = 0; i < nMolecules; ++i) {
    for (int a = 0; a < 3; a++) {
      fh1[i][a] = 0.0;
      fh2[i][a] = 0.0;
      fo[i][a] = 0.0;
    };
  };
  energy = 0.0;
  setPeriodicity(b);
 
  for (int i = nMolecules - 1; i >= 0; --i) {
    bool const areFixed = xh1[i][0] and xh2[i][0] and xo[i][0];
    if (not areFixed) {
      intramolecular(rh1[i], rh2[i], ro[i], fh1[i], fh2[i], fo[i], energy);
    };
  };
  assert(not std::isnan(energy) and not std::isinf(energy));
}

getName()

char const * forcefields::Ccl::getName

(

)

const

Name of the potential.

Definition at line 161 of file ccl.cpp.

{ return "Ccl"; }

initialiseDtheta()

void forcefields::Ccl::initialiseDtheta ( Vector3 const & v1, Vector3 const & v2, Dtheta & dth, double const thetaEquilibrium )

protected

Initialise Dtheta.

Definition at line 204 of file ccl.cpp.

                                                          {
  double const cos_theta = dotProduct(v1.v, v2.v) / v1._1 / v2._1;
  double const theta = std::acos(cos_theta);
  dth._1 = theta - thetaEquilibrium;
  dth._2 = dth._1 * dth._1;
  dth._3 = dth._2 * dth._1;
  double const d_theta = -1.0 / std::sqrt(1.0 - cos_theta * cos_theta);
  for (int k = 0; k < 3; ++k) {
    dth.n1[k] = 0.0;
    dth.n2[k] = 0.0;
    for (int j = 0; j < 3; ++j) {
      dth.n1[k] -= v2.v[j] / v2._1 / v1._1 * v1.v[j] * v1.v[k] / v1._2;
      dth.n2[k] -= v1.v[j] / v1._1 / v2._1 * v2.v[j] * v2.v[k] / v2._2;
    };
    dth.n1[k] += v2.v[k] / v2._1 / v1._1;
    dth.n2[k] += v1.v[k] / v1._1 / v2._1;
    dth.n1[k] *= d_theta;
    dth.n2[k] *= d_theta;
  };
}

initialiseRho()

void forcefields::Ccl::initialiseRho ( Vector3 const & v, Rho & r )

protected

Initialise Rho.

Definition at line 194 of file ccl.cpp.

                                                 {
  ro._1 = (v._1 - re_) / v._1;
  ro._2 = ro._1 * ro._1;
  ro._3 = ro._2 * ro._1;
  double const d = re_ / v._2 / v._1;
  for (int i = 0; i < 3; ++i)
    ro.n[i] = v.v[i] * d;
}

intramolecular() [1/2]

void forcefields::Ccl::intramolecular ( double const rh1[], double const rh2[], double const ro[], double fh1[], double fh2[], double fo[], double & energy )

protected

Interactions inside one molecules.

Parameters

[in]	rh1, rh2, ro	Positions of H1, H2, O.
[in,out]	fh1, fh2, fo	Forces on atoms.
[in,out]	energy

Note

The function is for one molecules so rh1[3], rh2[3], etc... energy, fh1, etc, are incremented.

Definition at line 233 of file ccl.cpp.

                                                      {
  Vector3 v1, v2;
  distance(rh1, ro, v1);
  distance(rh2, ro, v2);
  // ------prepare _
  Rho ro1, ro2;
  initialiseRho(v1, ro1);
  initialiseRho(v2, ro2);
 
  // ------- prepare Delta theta
  Dtheta dth;
  initialiseDtheta(v1, v2, dth, thetae_);
  intramolecular(ro1, ro2, dth, energy, fh1, fh2, fo);
}

intramolecular() [2/2]

void forcefields::Ccl::intramolecular ( Rho const & ro1, Rho const & ro2, Dtheta const & dth, double & energy, double fh1[], double fh2[], double fo[] )

protected

Compute intramolecular energy and forces.

Parameters

[in]	ro1, ro2, dth	Potential coordinates properly initialised.
[in,out]	energy	Add the energy.
[in,out]	fh1, fh2, fo	Add the forces on atoms.

Definition at line 255 of file ccl.cpp.

                                      {
  double d1 = 0, d2 = 0,
         d3 = 0; // d1=d(E)/d(rho1), d2=d(E)/d(rho2), d(E)/d(theta)
 
  // -------- quadratic interaction
  ro_2(ro1, ro2, energy, d1, d2);
  ro1_ro2(ro1, ro2, energy, d1, d2);
  ro_theta(ro1, ro2, dth, energy, d1, d2, d3);
  theta_2(dth, energy, d3);
  //*/
 
  // -------- Cubic interaction
  ro_3(ro1, ro2, energy, d1, d2);
  ro_ro1_ro2(ro1, ro2, energy, d1, d2);
  ro_2_theta(ro1, ro2, dth, energy, d1, d2, d3);
  ro1_ro2_theta(ro1, ro2, dth, energy, d1, d2, d3);
  ro_theta_2(ro1, ro2, dth, energy, d1, d2, d3);
  theta_3(dth, energy, d3);
  //*/
 
  // --------------------------------------------- Quartic
  // -------------------------------------
  ro_4(ro1, ro2, energy, d1, d2);
  ro1_ro2_ro_2(ro1, ro2, energy, d1, d2);
  ro1_2_ro2_2(ro1, ro2, energy, d1, d2);
 
  ro_3_theta(ro1, ro2, dth, energy, d1, d2, d3);
  ro_ro1_ro2_theta(ro1, ro2, dth, energy, d1, d2, d3);
 
  ro_2_theta_2(ro1, ro2, dth, energy, d1, d2, d3);
  ro1_ro2_theta_2(ro1, ro2, dth, energy, d1, d2, d3);
 
  // ro_theta_3 = 0
  theta_4(dth, energy, d3);
  //*/
  for (int i = 0; i < 3; ++i) {
    fh1[i] -= d1 * ro1.n[i] + d3 * dth.n1[i];
    fh2[i] -= d2 * ro2.n[i] + d3 * dth.n2[i];
    fo[i] += d1 * ro1.n[i] + d2 * ro2.n[i] + d3 * dth.n1[i] + d3 * dth.n2[i];
  };
}

ro1_2_ro2_2()

void forcefields::Ccl::ro1_2_ro2_2 ( Rho const & s1, Rho const & s2, double & energy, double & d1, double & d2 )

private

Definition at line 455 of file ccl.cpp.

                                              {
  energy += ro1_2_ro2_2_ * re2_ * ro1._2 * ro2._2;
  d1 += ro1_2_ro2_2_ * re2_ * 2.0 * ro1._1 * ro2._2; // dE/drho1
  d2 += ro1_2_ro2_2_ * re2_ * 2.0 * ro1._2 * ro2._1; // dE/drho2
}

ro1_ro2()

void forcefields::Ccl::ro1_ro2 ( Rho const & s1, Rho const & s2, double & energy, double & d1, double & d2 )

private

Definition at line 363 of file ccl.cpp.

                              {
  energy += ro1_ro2_ * re2_ * ro1._1 * ro2._1;
  d1 += ro1_ro2_ * re2_ * ro2._1;
  d2 += ro1_ro2_ * re2_ * ro1._1;
}

ro1_ro2_ro_2()

void forcefields::Ccl::ro1_ro2_ro_2 ( Rho const & s1, Rho const & s2, double & energy, double & d1, double & d2 )

private

Definition at line 448 of file ccl.cpp.

                                               {
  energy += ro1_ro2_ro_2_ * re2_ * ro1._1 * ro2._1 * (ro1._2 + ro2._2);
  d1 += ro1_ro2_ro_2_ * re2_ * (3.0 * ro2._1 * ro1._2 + ro2._3); // dE/drho1
  d2 += ro1_ro2_ro_2_ * re2_ * (3.0 * ro1._1 * ro2._2 + ro1._3); // dE/drho2
}

ro1_ro2_theta()

void forcefields::Ccl::ro1_ro2_theta ( Rho const & s1, Rho const & s2, Dtheta const & s3, double & energy, double & d1, double & d2, double & d3 )

private

Definition at line 417 of file ccl.cpp.

                                                                            {
  energy += ro1_ro2_theta_ * re2_ * ro1._1 * ro2._1 * dth._1;
  d1 += ro1_ro2_theta_ * re2_ * ro2._1 * dth._1; // dE/drho1
  d2 += ro1_ro2_theta_ * re2_ * ro1._1 * dth._1; // dE/drho2
  d3 += ro1_ro2_theta_ * re2_ * ro1._1 * ro2._1; // dE/d(theta)
}

ro1_ro2_theta_2()

void forcefields::Ccl::ro1_ro2_theta_2 ( Rho const & s1, Rho const & s2, Dtheta const & s3, double & energy, double & d1, double & d2, double & d3 )

private

Definition at line 490 of file ccl.cpp.

                                                                              {
  energy += ro1_ro2_theta_2_ * re2_ * ro1._1 * ro2._1 * dth._2;
  d1 += ro1_ro2_theta_2_ * re2_ * ro2._1 * dth._2;                // dE/drho1
  d2 += ro1_ro2_theta_2_ * re2_ * ro1._1 * dth._2;                // dE/drho2
  d3 += ro1_ro2_theta_2_ * re2_ * ro1._1 * ro2._1 * 2.0 * dth._1; // dE/d(theta)
}

ro_2()

void forcefields::Ccl::ro_2 ( Rho const & ro1, Rho const & ro2, double & energy, double & d1, double & d2 )

private

Energy and derivatives for Term 1.

Compute energy for term : \( r_e^2(\rho_1^2+\rho_2^2)/2 \) and derivatives: \( \frac{dE}{d\rho_1} \) and \( \frac{dE}{d\rho_2} \). We remind that \(\rho_1=\frac{r_1-r_{eq}}{\rho_1} \).

Parameters

[in]	ro1, ro2	Two sets containing parameters rho and rho^2.
[in,out]	energy	Energy. Add energy to e.
[in,out]	d1, d2	Derivatives. Add derivatives to parameters d1 and d2.

Definition at line 356 of file ccl.cpp.

                           {
  energy += ro_2_ * re2_ * (ro1._2 + ro2._2) / 2.0;
  d1 += ro_2_ * re2_ * ro1._1;
  d2 += ro_2_ * re2_ * ro2._1;
}

ro_2_theta()

void forcefields::Ccl::ro_2_theta ( Rho const & s1, Rho const & s2, Dtheta const & s3, double & energy, double & d1, double & d2, double & d3 )

private

Definition at line 409 of file ccl.cpp.

                                                                         {
  energy += ro_2_theta_ * re2_ * (ro1._2 + ro2._2) * dth._1;
  d1 += ro_2_theta_ * re2_ * 2.0 * ro1._1 * dth._1; // dE/drho1
  d2 += ro_2_theta_ * re2_ * 2.0 * ro2._1 * dth._1; // dE/drho2
  d3 += ro_2_theta_ * re2_ * (ro1._2 + ro2._2);     // dE/d(theta)
}

ro_2_theta_2()

void forcefields::Ccl::ro_2_theta_2 ( Rho const & s1, Rho const & s2, Dtheta const & s3, double & energy, double & d1, double & d2, double & d3 )

private

Definition at line 482 of file ccl.cpp.

                                                                           {
  energy += ro_2_theta_2_ * re2_ * (ro1._2 + ro2._2) * dth._2;
  d1 += ro_2_theta_2_ * re2_ * 2.0 * ro1._1 * dth._2;            // dE/drho1
  d2 += ro_2_theta_2_ * re2_ * 2.0 * ro2._1 * dth._2;            // dE/drho2
  d3 += ro_2_theta_2_ * re2_ * 2.0 * (ro1._2 + ro2._2) * dth._1; // dE/d(theta)
}

ro_3()

void forcefields::Ccl::ro_3 ( Rho const & s1, Rho const & s2, double & energy, double & d1, double & d2 )

private

Definition at line 395 of file ccl.cpp.

                           {
  energy += ro_3_ * re2_ * (ro1._3 + ro2._3);
  d1 += 3.0 * ro_3_ * re2_ * ro1._2;
  d2 += 3.0 * ro_3_ * re2_ * ro2._2;
}

ro_3_theta()

void forcefields::Ccl::ro_3_theta ( Rho const & s1, Rho const & s2, Dtheta const & s3, double & energy, double & d1, double & d2, double & d3 )

private

Definition at line 462 of file ccl.cpp.

                                                                         {
  energy += ro_3_theta_ * re2_ * (ro1._3 + ro2._3) * dth._1;
  d1 += ro_3_theta_ * re2_ * 3.0 * ro1._2 * dth._1; // dE/drho1
  d2 += ro_3_theta_ * re2_ * 3.0 * ro2._2 * dth._1; // dE/drho2
  d3 += ro_3_theta_ * re2_ * (ro1._3 + ro2._3);     // dE/d(theta)
}

ro_4()

void forcefields::Ccl::ro_4 ( Rho const & s1, Rho const & s2, double & energy, double & d1, double & d2 )

private

Definition at line 441 of file ccl.cpp.

                           {
  energy += ro_4_ * re2_ * (ro1._2 * ro1._2 + ro2._2 * ro2._2);
  d1 += ro_4_ * re2_ * 4.0 * ro1._3; // dE/drho1
  d2 += ro_4_ * re2_ * 4.0 * ro2._3; // dE/drho2
}

ro_ro1_ro2()

void forcefields::Ccl::ro_ro1_ro2 ( Rho const & s1, Rho const & s2, double & energy, double & d1, double & d2 )

private

Definition at line 402 of file ccl.cpp.

                                 {
  energy += ro_ro1_ro2_ * re2_ * (ro1._1 + ro2._1) * ro1._1 * ro2._1;
  d1 += ro_ro1_ro2_ * re2_ * (2.0 * ro1._1 * ro2._1 + ro2._2);
  d2 += ro_ro1_ro2_ * re2_ * (2.0 * ro1._1 * ro2._1 + ro1._2);
}

ro_ro1_ro2_theta()

void forcefields::Ccl::ro_ro1_ro2_theta ( Rho const & s1, Rho const & s2, Dtheta const & s3, double & energy, double & d1, double & d2, double & d3 )

private

Definition at line 470 of file ccl.cpp.

                                                                               {
  energy +=
      ro_ro1_ro2_theta_ * re2_ * (ro1._1 + ro2._1) * ro1._1 * ro2._1 * dth._1;
  d1 += ro_ro1_ro2_theta_ * re2_ * (2.0 * ro1._1 * ro2._1 + ro2._2) *
        dth._1; // dE/drho1
  d2 += ro_ro1_ro2_theta_ * re2_ * (2.0 * ro1._1 * ro2._1 + ro1._2) *
        dth._1; // dE/drho2
  d3 += ro_ro1_ro2_theta_ * re2_ * (ro1._1 + ro2._1) * ro1._1 *
        ro2._1; // dE/d(theta)
}

ro_theta()

void forcefields::Ccl::ro_theta ( Rho const & s1, Rho const & s2, Dtheta const & s3, double & energy, double & d1, double & d2, double & d3 )

private

Definition at line 370 of file ccl.cpp.

                                                                       {
  energy += ro_theta_ * re2_ * (ro1._1 + ro2._1) * dth._1;
  d1 += ro_theta_ * re2_ * dth._1;            // dE/drho1
  d2 += ro_theta_ * re2_ * dth._1;            // dE/drho2
  d3 += ro_theta_ * re2_ * (ro1._1 + ro2._1); // dE/d(theta)
}

ro_theta_2()

void forcefields::Ccl::ro_theta_2 ( Rho const & s1, Rho const & s2, Dtheta const & s3, double & energy, double & d1, double & d2, double & d3 )

private

Definition at line 425 of file ccl.cpp.

                                                                         {
  energy += ro_theta_2_ * re2_ * (ro1._1 + ro2._1) * dth._2;
  d1 += ro_theta_2_ * re2_ * dth._2;                           // dE/drho1
  d2 += ro_theta_2_ * re2_ * dth._2;                           // dE/drho2
  d3 += ro_theta_2_ * re2_ * (ro1._1 + ro2._1) * 2.0 * dth._1; // dE/d(theta)
}

theta_2()

void forcefields::Ccl::theta_2 ( Dtheta const & dth, double & energy, double & d3 )

private

Energy and derivatives for Term 4.

Compute energy for term : \( (r_e\Delta \theta)^2 \) and derivatives: \(\frac{dE}{d\theta} \).

Parameters

[in]	dth	Two sets containing parameters \( (\Delta \theta)^2\) and \( \Delta \theta \).
[in,out]	energy	Energy. Add energy to e.
[in,out]	d3	Derivatives. Add derivatives to parameters d3.

Note

Parameter d3 is a moment of force.

Definition at line 387 of file ccl.cpp.

                                                               {
  energy += theta_2_ * re2_ * dth._2 / 2.0;
  d3 += theta_2_ * re2_ * dth._1; // dE/d(theta)= - moment
}

theta_3()

void forcefields::Ccl::theta_3 ( Dtheta const & s3, double & energy, double & d3 )

private

Definition at line 433 of file ccl.cpp.

                                                               {
  energy += thetat_3_ * re2_ * dth._3;
  d3 += thetat_3_ * re2_ * 3.0 * dth._2; // dE/d(theta)
}

theta_4()

void forcefields::Ccl::theta_4 ( Dtheta const & s3, double & energy, double & d3 )

private

Definition at line 499 of file ccl.cpp.

                                                               {
  energy += theta_4_ * re2_ * dth._2 * dth._2;
  d3 += theta_4_ * re2_ * 4.0 * dth._3; // dE/d(theta)
}

Member Data Documentation

re_

double const forcefields::Ccl::re_ = re_

staticprotected

Distance OH at equilibrium.

Definition at line 56 of file ccl.hpp.

thetae_

double const forcefields::Ccl::thetae_ = thetae_

staticprotected

Distance OH at equilibrium.

Definition at line 57 of file ccl.hpp.

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The documentation for this class was generated from the following files:

• /home/runner/work/eOn/eOn/include/eon/potentials/Water/ccl.hpp
• /home/runner/work/eOn/eOn/client/potentials/Water/ccl.cpp