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+ *
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+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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+/*! \inpublicapi \file
+ * \brief
+ * Implements nblib supported bondtypes
+ *
+ * We choose to forward comparison operations to the
+ * corresponding std::tuple comparison operations.
+ * In order to do that without temporary copies,
+ * we employ std::tie, which requires lvalues as input.
+ * For this reason, bond type parameter getters are implemented
+ * with a const lvalue reference return.
+ *
+ * \author Victor Holanda <victor.holanda@cscs.ch>
+ * \author Joe Jordan <ejjordan@kth.se>
+ * \author Prashanth Kanduri <kanduri@cscs.ch>
+ * \author Sebastian Keller <keller@cscs.ch>
+ * \author Artem Zhmurov <zhmurov@gmail.com>
+ */
+#ifndef NBLIB_LISTEDFORCES_BONDTYPES_H
+#define NBLIB_LISTEDFORCES_BONDTYPES_H
+
+#include <array>
+
+#include "nblib/particletype.h"
+#include "nblib/ppmap.h"
+#include "nblib/util/user.h"
+
+namespace nblib
+{
+using Name = std::string;
+using ForceConstant = real;
+using EquilDistance = real;
+using Exponent = real;
+
+using Degrees = StrongType<real, struct DegreeParameter>;
+using Radians = StrongType<real, struct RadianParameter>;
+
+/*! \brief Basic template for interactions with 2 parameters named forceConstant and equilDistance
+ *
+ * \tparam Phantom unused template parameter for type distinction
+ *
+ * Distinct bond types can be generated from this template with using declarations
+ * and declared, but undefined structs. For example:
+ * using HarmonicBondType = TwoParameterInteraction<struct HarmonicBondTypeParameter>;
+ * Note that HarmonicBondTypeParameter does not have to be defined.
+ */
+template<class Phantom>
+class TwoParameterInteraction
+{
+public:
+ TwoParameterInteraction() = default;
+ TwoParameterInteraction(ForceConstant f, EquilDistance d) : forceConstant_(f), equilDistance_(d)
+ {
+ }
+
+ [[nodiscard]] const ForceConstant& forceConstant() const { return forceConstant_; }
+ [[nodiscard]] const EquilDistance& equilDistance() const { return equilDistance_; }
+
+private:
+ ForceConstant forceConstant_;
+ EquilDistance equilDistance_;
+};
+
+template<class Phantom>
+inline bool operator<(const TwoParameterInteraction<Phantom>& a, const TwoParameterInteraction<Phantom>& b)
+{
+ return std::tie(a.forceConstant(), a.equilDistance())
+ < std::tie(b.forceConstant(), b.equilDistance());
+}
+
+template<class Phantom>
+inline bool operator==(const TwoParameterInteraction<Phantom>& a, const TwoParameterInteraction<Phantom>& b)
+{
+ return std::tie(a.forceConstant(), a.equilDistance())
+ == std::tie(b.forceConstant(), b.equilDistance());
+}
+
+/*! \brief harmonic bond type
+ *
+ * It represents the interaction of the form
+ * V(r; forceConstant, equilDistance) = 0.5 * forceConstant * (r - equilDistance)^2
+ */
+using HarmonicBondType = TwoParameterInteraction<struct HarmonicBondTypeParameter>;
+
+
+/*! \brief GROMOS bond type
+ *
+ * It represents the interaction of the form
+ * V(r; forceConstant, equilDistance) = 0.25 * forceConstant * (r^2 - equilDistance^2)^2
+ */
+using G96BondType = TwoParameterInteraction<struct G96BondTypeParameter>;
+
+
+/*! \brief FENE bond type
+ *
+ * It represents the interaction of the form
+ * V(r; forceConstant, equilDistance) = - 0.5 * forceConstant * equilDistance^2 * log( 1 - (r / equilDistance)^2)
+ */
+using FENEBondType = TwoParameterInteraction<struct FENEBondTypeParameter>;
+
+
+/*! \brief Half-attractive quartic bond type
+ *
+ * It represents the interaction of the form
+ * V(r; forceConstant, equilDistance) = 0.5 * forceConstant * (r - equilDistance)^4
+ */
+using HalfAttractiveQuarticBondType =
+ TwoParameterInteraction<struct HalfAttractiveQuarticBondTypeParameter>;
+
+
+/*! \brief Cubic bond type
+ *
+ * It represents the interaction of the form
+ * V(r; quadraticForceConstant, cubicForceConstant, equilDistance) = quadraticForceConstant * (r -
+ * equilDistance)^2 + quadraticForceConstant * cubicForceConstant * (r - equilDistance)
+ */
+struct CubicBondType
+{
+ CubicBondType() = default;
+ CubicBondType(ForceConstant fq, ForceConstant fc, EquilDistance d) :
+ quadraticForceConstant_(fq),
+ cubicForceConstant_(fc),
+ equilDistance_(d)
+ {
+ }
+
+ [[nodiscard]] const ForceConstant& quadraticForceConstant() const
+ {
+ return quadraticForceConstant_;
+ }
+ [[nodiscard]] const ForceConstant& cubicForceConstant() const { return cubicForceConstant_; }
+ [[nodiscard]] const EquilDistance& equilDistance() const { return equilDistance_; }
+
+private:
+ ForceConstant quadraticForceConstant_;
+ ForceConstant cubicForceConstant_;
+ EquilDistance equilDistance_;
+};
+
+inline bool operator<(const CubicBondType& a, const CubicBondType& b)
+{
+ return std::tie(a.quadraticForceConstant(), a.cubicForceConstant(), a.equilDistance())
+ < std::tie(b.quadraticForceConstant(), b.cubicForceConstant(), b.equilDistance());
+}
+
+inline bool operator==(const CubicBondType& a, const CubicBondType& b)
+{
+ return std::tie(a.quadraticForceConstant(), a.cubicForceConstant(), a.equilDistance())
+ == std::tie(b.quadraticForceConstant(), b.cubicForceConstant(), b.equilDistance());
+}
+
+/*! \brief Morse bond type
+ *
+ * It represents the interaction of the form
+ * V(r; forceConstant, exponent, equilDistance) = forceConstant * ( 1 - exp( -exponent * (r - equilDistance))
+ */
+class MorseBondType
+{
+public:
+ MorseBondType() = default;
+ MorseBondType(ForceConstant f, Exponent e, EquilDistance d) :
+ forceConstant_(f),
+ exponent_(e),
+ equilDistance_(d)
+ {
+ }
+
+ [[nodiscard]] const ForceConstant& forceConstant() const { return forceConstant_; }
+ [[nodiscard]] const Exponent& exponent() const { return exponent_; }
+ [[nodiscard]] const EquilDistance& equilDistance() const { return equilDistance_; }
+
+private:
+ ForceConstant forceConstant_;
+ Exponent exponent_;
+ EquilDistance equilDistance_;
+};
+
+inline bool operator<(const MorseBondType& a, const MorseBondType& b)
+{
+ return std::tie(a.forceConstant(), a.exponent(), a.equilDistance())
+ < std::tie(b.forceConstant(), b.exponent(), b.equilDistance());
+}
+
+inline bool operator==(const MorseBondType& a, const MorseBondType& b)
+{
+ return std::tie(a.forceConstant(), a.exponent(), a.equilDistance())
+ == std::tie(b.forceConstant(), b.exponent(), b.equilDistance());
+}
+
+
+/*! \brief default angle type
+ *
+ * Note: the angle is always stored as radians internally
+ */
+struct DefaultAngle : public TwoParameterInteraction<struct DefaultAngleParameter>
+{
+ DefaultAngle() = default;
+ //! \brief construct from angle given in radians
+ DefaultAngle(Radians angle, ForceConstant f) :
+ TwoParameterInteraction<struct DefaultAngleParameter>{ f, angle }
+ {
+ }
+
+ //! \brief construct from angle given in degrees
+ DefaultAngle(Degrees angle, ForceConstant f) :
+ TwoParameterInteraction<struct DefaultAngleParameter>{ f, angle * DEG2RAD }
+ {
+ }
+};
+
+/*! \brief Proper Dihedral Implementation
+ */
+class ProperDihedral
+{
+public:
+ using Multiplicity = int;
+
+ ProperDihedral() = default;
+ ProperDihedral(Radians phi, ForceConstant f, Multiplicity m) :
+ phi_(phi),
+ forceConstant_(f),
+ multiplicity_(m)
+ {
+ }
+ ProperDihedral(Degrees phi, ForceConstant f, Multiplicity m) :
+ phi_(phi * DEG2RAD),
+ forceConstant_(f),
+ multiplicity_(m)
+ {
+ }
+
+ [[nodiscard]] const EquilDistance& equilDistance() const { return phi_; }
+ [[nodiscard]] const ForceConstant& forceConstant() const { return forceConstant_; }
+ [[nodiscard]] const Multiplicity& multiplicity() const { return multiplicity_; }
+
+private:
+ EquilDistance phi_;
+ ForceConstant forceConstant_;
+ Multiplicity multiplicity_;
+};
+
+inline bool operator<(const ProperDihedral& a, const ProperDihedral& b)
+{
+ return std::tie(a.equilDistance(), a.forceConstant(), a.multiplicity())
+ < std::tie(b.equilDistance(), b.forceConstant(), b.multiplicity());
+}
+
+inline bool operator==(const ProperDihedral& a, const ProperDihedral& b)
+{
+ return std::tie(a.equilDistance(), a.forceConstant(), a.multiplicity())
+ == std::tie(b.equilDistance(), b.forceConstant(), b.multiplicity());
+}
+
+
+/*! \brief Improper Dihedral Implementation
+ */
+struct ImproperDihedral : public TwoParameterInteraction<struct ImproperDihdedralParameter>
+{
+ ImproperDihedral() = default;
+ ImproperDihedral(Radians phi, ForceConstant f) :
+ TwoParameterInteraction<struct ImproperDihdedralParameter>{ f, phi }
+ {
+ }
+ ImproperDihedral(Degrees phi, ForceConstant f) :
+ TwoParameterInteraction<struct ImproperDihdedralParameter>{ f, phi * DEG2RAD }
+ {
+ }
+};
+
+/*! \brief Ryckaert-Belleman Dihedral Implementation
+ */
+class RyckaertBellemanDihedral
+{
+public:
+ RyckaertBellemanDihedral() = default;
+ RyckaertBellemanDihedral(real p1, real p2, real p3, real p4, real p5, real p6) :
+ parameters_{ p1, p2, p3, p4, p5, p6 }
+ {
+ }
+
+ const real& operator[](std::size_t i) const { return parameters_[i]; }
+
+ [[nodiscard]] const std::array<real, 6>& parameters() const { return parameters_; }
+
+ [[nodiscard]] std::size_t size() const { return parameters_.size(); }
+
+private:
+ std::array<real, 6> parameters_;
+};
+
+inline bool operator<(const RyckaertBellemanDihedral& a, const RyckaertBellemanDihedral& b)
+{
+ return a.parameters() < b.parameters();
+}
+
+inline bool operator==(const RyckaertBellemanDihedral& a, const RyckaertBellemanDihedral& b)
+{
+ return a.parameters() == b.parameters();
+}
+
+
+/*! \brief Type for 5-center interaction (C-MAP)
+ *
+ * Note: no kernels currently implemented
+ */
+class Default5Center
+{
+public:
+ Default5Center() = default;
+ Default5Center(Radians phi, Radians psi, ForceConstant fphi, ForceConstant fpsi) :
+ phi_(phi),
+ psi_(psi),
+ fphi_(fphi),
+ fpsi_(fpsi)
+ {
+ }
+
+ [[nodiscard]] const Radians& phi() const { return phi_; }
+ [[nodiscard]] const Radians& psi() const { return psi_; }
+ [[nodiscard]] const ForceConstant& fphi() const { return fphi_; }
+ [[nodiscard]] const ForceConstant& fpsi() const { return fpsi_; }
+
+private:
+ Radians phi_, psi_;
+ ForceConstant fphi_, fpsi_;
+};
+
+inline bool operator<(const Default5Center& a, const Default5Center& b)
+{
+ return std::tie(a.phi(), a.psi(), a.fphi(), a.fpsi())
+ < std::tie(b.phi(), b.psi(), b.fphi(), b.fpsi());
+}
+
+inline bool operator==(const Default5Center& a, const Default5Center& b)
+{
+ return std::tie(a.phi(), a.psi(), a.fphi(), a.fpsi())
+ == std::tie(b.phi(), b.psi(), b.fphi(), b.fpsi());
+}
+
+
+} // namespace nblib
+#endif // NBLIB_LISTEDFORCES_BONDTYPES_H