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SpceCcl Member List
This is the complete list of members for SpceCcl, including all inherited members.
| A_ | forcefields::SpceCcl | privatestatic |
| addForces(ChargeGroup< N, R, F > const &g1, ChargeGroup< N, R, F > &g2) | forcefields::PotentialBase | private |
| applyPeriodicity0(double r, double const period) | forcefields::PotentialBase | privatestatic |
| applyPeriodicity0(double r[], double const periods[]) | forcefields::PotentialBase | privatestatic |
| applyPeriodicity1(double r, int const axis) | forcefields::PotentialBase | private |
| applyPeriodicity1(double r[]) | forcefields::PotentialBase | private |
| B_ | forcefields::SpceCcl | privatestatic |
| calculateCentre(double const r1[], double const r2[], double rc[]) | forcefields::PotentialBase | private |
| calculateCentre(double const r1[], double const r2[], double const r3[], double rc[]) | forcefields::PotentialBase | private |
| calculateWeightedCentre(double const w1, double const w2, double const w3, double const r1[], double const r2[], double const r3[], double rc[]) | forcefields::PotentialBase | private |
| Ccl() | forcefields::Ccl | inlineprivate |
| Ccl(double cutoff, double switchingWidth) | forcefields::Ccl | private |
| charge2_ | forcefields::SpceCcl | privatestatic |
| charge_ | forcefields::SpceCcl | privatestatic |
| cleanMemory(void) | SpceCcl | inline |
| computeHH_O_(const int nAtoms, const double R[], double F[], double &U, const double b[]) | forcefields::SpceCcl | private |
| computeHH_O_(const int nAtoms, const double R[], double F[], double &U, const double b[], const bool fixed[]) | forcefields::SpceCcl | private |
| computePt(int const nAtoms, double positions[], double forces[], double &energy, double const periods[], bool const fixed[]) | forcefields::PotentialBase | private |
| 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) | forcefields::SpceCcl | private |
| coulomb(const double r1[], const double r2[], double f1[], double f2[], double &u, double const qq) | forcefields::PotentialBase | private |
| coulomb(double distance, double &force, double &energy, double const qq) | forcefields::PotentialBase | private |
| coulombFull(Water &w1, Water &w2, double &U) | forcefields::SpceCcl | private |
| coulombWithCutoff(Water &w1, Water &w2, double &U) | forcefields::SpceCcl | private |
| forcefields::Ccl::coulombWithCutoff(const double r1[], const double r2[], double f1[], double f2[], double &u, double const qq) | forcefields::PotentialBase | private |
| crossProduct(const double v[], const double w[], double e[]) | forcefields::PotentialBase | inlineprivatestatic |
| cutoff_ | forcefields::PotentialBase | private |
| distance(const double x[], const double y[], double z[], double &z1, double &z2) | forcefields::PotentialBase | private |
| distance(const double x[], const double y[], double z[], double &z1) | forcefields::PotentialBase | private |
| distance(const double x[], const double y[], double z[]) | forcefields::PotentialBase | private |
| distance(const double x[], const double y[], double &z1) | forcefields::PotentialBase | private |
| distance(const double x[], const double y[], Vector3 &z) | forcefields::PotentialBase | private |
| divide(double v[], double const divisor) | forcefields::PotentialBase | inlineprivatestatic |
| dotProduct(double const v[], double const w[]) | forcefields::PotentialBase | inlineprivatestatic |
| epsilon(double const A, double const B) | forcefields::PotentialBase | privatestatic |
| epsilon_ | forcefields::SpceCcl | privatestatic |
| EPSILON_PT | forcefields::PotentialBase | privatestatic |
| force(long N, const double *R, const int *atomicNrs, double *F, double *U, double *variance, const double *box) override | SpceCcl | virtual |
| forceBatch(long nSystems, long nAtoms, const double *const *positions, const int *const *atomicNrs, double *const *forces, double *energies, double *variances, const double *const *boxes) | eonc::Potential | inlinevirtual |
| forceCallCounter | eonc::Potential | |
| get_ef(const AtomMatrix &pos, const VectorXi &atmnrs, const Matrix3d &box) | eonc::Potential | |
| getCutoff() const | forcefields::PotentialBase | private |
| getName() const | forcefields::SpceCcl | private |
| getSwitchingWidth() const | forcefields::PotentialBase | private |
| getType() const | eonc::Potential | inline |
| initialiseDtheta(Vector3 const &v1, Vector3 const &v2, Dtheta &dth, double const thetaEquilibrium) | forcefields::Ccl | private |
| initialiseRho(Vector3 const &v, Rho &r) | forcefields::SpceCcl | private |
| intramolecular(Water &water, double &U) | forcefields::SpceCcl | private |
| forcefields::Ccl::intramolecular(double const rh1[], double const rh2[], double const ro[], double fh1[], double fh2[], double fo[], double &energy) | forcefields::Ccl | private |
| forcefields::Ccl::intramolecular(Rho const &ro1, Rho const &ro2, Dtheta const &dth, double &energy, double fh1[], double fh2[], double fo[]) | forcefields::Ccl | private |
| isoscelesBase(double length, double angle) | forcefields::PotentialBase | privatestatic |
| isSharedInstanceThreadSafe() const noexcept | eonc::Potential | inlinevirtual |
| isSurrogate() const noexcept | eonc::Potential | inlinevirtual |
| isThreadSafe() const noexcept | eonc::Potential | inlinevirtual |
| lennardJones(double const distance, double &force, double &energy, double const epsilon, double const sigma) | forcefields::PotentialBase | private |
| lennardJones(const double R1[], const double R2[], double F1[], double F2[], double &E, double const epsilon, double const sigma) | forcefields::PotentialBase | private |
| lennardJonesWithCutoff(Water &w1, Water &w2, double &U) | forcefields::SpceCcl | private |
| forcefields::Ccl::lennardJonesWithCutoff(double const r1[], double const r2[], double f1[], double f2[], double &energy, double const epsilon, double const sigma) | forcefields::PotentialBase | private |
| m_created_at | eonc::Potential | private |
| m_registry_id | eonc::Potential | private |
| multiply(double v[], double const factor) | forcefields::PotentialBase | inlineprivatestatic |
| needsPerImageInstance() const noexcept | eonc::Potential | inlinevirtual |
| norm(double const v[]) | forcefields::PotentialBase | inlineprivatestatic |
| normalise(double v[]) | forcefields::PotentialBase | inlineprivatestatic |
| ONE_OVER_4_PI_EPSILON0 | forcefields::PotentialBase | privatestatic |
| periods_ | forcefields::PotentialBase | private |
| polarisationEnergy_ | forcefields::SpceCcl | privatestatic |
| Potential(PotType a_ptype) | eonc::Potential | inlineexplicit |
| Potential(PotType a_ptype, const Parameters &) | eonc::Potential | inline |
| Potential(const Parameters &a_params) | eonc::Potential | inline |
| PotentialBase() | forcefields::PotentialBase | private |
| PotentialBase(double cutoff, double switchingWidth) | forcefields::PotentialBase | private |
| ptype | eonc::Potential | protected |
| re_ | forcefields::Ccl | privatestatic |
| requiresIsolatedMoleculeLayout() const noexcept | eonc::Potential | inlinevirtual |
| restrainAngle(double const r1[], double const r2[], double const r3[], double f1[], double f2[], double f3[], double &u, const double k, const double aeq) | forcefields::PotentialBase | private |
| restrainLength(const double R1[], const double R2[], double F1[], double F2[], double &u, const double k, const double r0) | forcefields::PotentialBase | private |
| rhh_ | forcefields::SpceCcl | privatestatic |
| ro1_2_ro2_2(Rho const &s1, Rho const &s2, double &energy, double &d1, double &d2) | forcefields::Ccl | private |
| ro1_ro2(Rho const &s1, Rho const &s2, double &energy, double &d1, double &d2) | forcefields::Ccl | private |
| ro1_ro2_ro_2(Rho const &s1, Rho const &s2, double &energy, double &d1, double &d2) | forcefields::Ccl | private |
| ro1_ro2_theta(Rho const &s1, Rho const &s2, Dtheta const &s3, double &energy, double &d1, double &d2, double &d3) | forcefields::Ccl | private |
| ro1_ro2_theta_2(Rho const &s1, Rho const &s2, Dtheta const &s3, double &energy, double &d1, double &d2, double &d3) | forcefields::Ccl | private |
| ro_2(Rho const &ro1, Rho const &ro2, double &energy, double &d1, double &d2) | forcefields::Ccl | private |
| ro_2_theta(Rho const &s1, Rho const &s2, Dtheta const &s3, double &energy, double &d1, double &d2, double &d3) | forcefields::Ccl | private |
| ro_2_theta_2(Rho const &s1, Rho const &s2, Dtheta const &s3, double &energy, double &d1, double &d2, double &d3) | forcefields::Ccl | private |
| ro_3(Rho const &s1, Rho const &s2, double &energy, double &d1, double &d2) | forcefields::Ccl | private |
| ro_3_theta(Rho const &s1, Rho const &s2, Dtheta const &s3, double &energy, double &d1, double &d2, double &d3) | forcefields::Ccl | private |
| ro_4(Rho const &s1, Rho const &s2, double &energy, double &d1, double &d2) | forcefields::Ccl | private |
| ro_ro1_ro2(Rho const &s1, Rho const &s2, double &energy, double &d1, double &d2) | forcefields::Ccl | private |
| ro_ro1_ro2_theta(Rho const &s1, Rho const &s2, Dtheta const &s3, double &energy, double &d1, double &d2, double &d3) | forcefields::Ccl | private |
| ro_theta(Rho const &s1, Rho const &s2, Dtheta const &s3, double &energy, double &d1, double &d2, double &d3) | forcefields::Ccl | private |
| ro_theta_2(Rho const &s1, Rho const &s2, Dtheta const &s3, double &energy, double &d1, double &d2, double &d3) | forcefields::Ccl | private |
| roh_ | forcefields::SpceCcl | privatestatic |
| setCutoff(double cutoff) | forcefields::PotentialBase | private |
| setPeriodicity(const double periods[]) | forcefields::PotentialBase | private |
| setSwitchingWidth(double width) | forcefields::PotentialBase | private |
| sigma(double const A, double const B) | forcefields::PotentialBase | privatestatic |
| sigma_ | forcefields::SpceCcl | privatestatic |
| SIGMA_PT | forcefields::PotentialBase | privatestatic |
| smithKongEpsilon(double sigma1, double epsilon1, double sigma2, double epsilon2) | forcefields::PotentialBase | privatestatic |
| smithKongSigma(double sigma1, double epsilon1, double sigma2, double epsilon2) | forcefields::PotentialBase | privatestatic |
| SpceCcl(const Parameters ¶ms) | SpceCcl | inline |
| forcefields::SpceCcl::SpceCcl() | forcefields::SpceCcl | private |
| forcefields::SpceCcl::SpceCcl(double cutoff, double switchingWidth) | forcefields::SpceCcl | private |
| spreadForce(double f1[], double f2[], double const fc[]) | forcefields::PotentialBase | private |
| spreadForce(double f1[], double f2[], double f3[], double const fc[]) | forcefields::PotentialBase | private |
| spreadWeightedForce(double const w1, double const w2, double const w3, double f1[], double f2[], double f3[], double const fc[]) | forcefields::PotentialBase | private |
| supportsBatchEvaluation() const noexcept | eonc::Potential | inlinevirtual |
| switching(ChargeGroup< N, R, F > &g1, ChargeGroup< N, R, F > &g2, double &energy, double cutoff, double switchingWidth) | forcefields::PotentialBase | private |
| switching(double const distance, double &force, double &energy) | forcefields::PotentialBase | private |
| switching(double const r1[], double const r2[], double f1[], double f2[], double &energy) | forcefields::PotentialBase | private |
| switchingWidth_ | forcefields::PotentialBase | private |
| theta_ | forcefields::SpceCcl | privatestatic |
| theta_2(Dtheta const &s3, double &energy, double &d3) | forcefields::Ccl | private |
| theta_3(Dtheta const &s3, double &energy, double &d3) | forcefields::Ccl | private |
| theta_4(Dtheta const &s3, double &energy, double &d3) | forcefields::Ccl | private |
| thetae_ | forcefields::Ccl | privatestatic |
| unBreak0(double const r, double const ref, double const period) | forcefields::PotentialBase | privatestatic |
| unBreak0(double r[], double const ref[], double const periods[]) | forcefields::PotentialBase | privatestatic |
| unBreak1(double const r, double const ref, int const axis) | forcefields::PotentialBase | private |
| unBreak1(double r[], double const ref[]) | forcefields::PotentialBase | private |
| ~Potential() | eonc::Potential | inlinevirtual |
| ~PotentialBase() | forcefields::PotentialBase | inlineprivatevirtual |
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