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35 /*! \inpublicapi \file
37 * Implements nblib supported bondtypes
39 * We choose to forward comparison operations to the
40 * corresponding std::tuple comparison operations.
41 * In order to do that without temporary copies,
42 * we employ std::tie, which requires lvalues as input.
43 * For this reason, bond type parameter getters are implemented
44 * with a const lvalue reference return.
46 * \author Victor Holanda <victor.holanda@cscs.ch>
47 * \author Joe Jordan <ejjordan@kth.se>
48 * \author Prashanth Kanduri <kanduri@cscs.ch>
49 * \author Sebastian Keller <keller@cscs.ch>
50 * \author Artem Zhmurov <zhmurov@gmail.com>
52 #ifndef NBLIB_LISTEDFORCES_BONDTYPES_H
53 #define NBLIB_LISTEDFORCES_BONDTYPES_H
57 #include "nblib/particletype.h"
58 #include "nblib/util/util.hpp"
62 using Name = std::string;
63 using ForceConstant = real;
64 using EquilDistance = real;
65 using Exponent = real;
67 using Degrees = StrongType<real, struct DegreeParameter>;
68 using Radians = StrongType<real, struct RadianParameter>;
70 /*! \brief Basic template for interactions with 2 parameters named forceConstant and equilDistance
72 * \tparam Phantom unused template parameter for type distinction
74 * Distinct bond types can be generated from this template with using declarations
75 * and declared, but undefined structs. For example:
76 * using HarmonicBondType = TwoParameterInteraction<struct HarmonicBondTypeParameter>;
77 * Note that HarmonicBondTypeParameter does not have to be defined.
79 template<class Phantom>
80 class TwoParameterInteraction
83 TwoParameterInteraction() = default;
84 TwoParameterInteraction(ForceConstant f, EquilDistance d) : forceConstant_(f), equilDistance_(d)
88 [[nodiscard]] const ForceConstant& forceConstant() const { return forceConstant_; }
89 [[nodiscard]] const EquilDistance& equilDistance() const { return equilDistance_; }
92 ForceConstant forceConstant_;
93 EquilDistance equilDistance_;
96 template<class Phantom>
97 inline bool operator<(const TwoParameterInteraction<Phantom>& a, const TwoParameterInteraction<Phantom>& b)
99 return std::tie(a.forceConstant(), a.equilDistance())
100 < std::tie(b.forceConstant(), b.equilDistance());
103 template<class Phantom>
104 inline bool operator==(const TwoParameterInteraction<Phantom>& a, const TwoParameterInteraction<Phantom>& b)
106 return std::tie(a.forceConstant(), a.equilDistance())
107 == std::tie(b.forceConstant(), b.equilDistance());
110 /*! \brief harmonic bond type
112 * It represents the interaction of the form
113 * V(r; forceConstant, equilDistance) = 0.5 * forceConstant * (r - equilDistance)^2
115 using HarmonicBondType = TwoParameterInteraction<struct HarmonicBondTypeParameter>;
118 /*! \brief GROMOS bond type
120 * It represents the interaction of the form
121 * V(r; forceConstant, equilDistance) = 0.25 * forceConstant * (r^2 - equilDistance^2)^2
123 using G96BondType = TwoParameterInteraction<struct G96BondTypeParameter>;
126 /*! \brief FENE bond type
128 * It represents the interaction of the form
129 * V(r; forceConstant, equilDistance) = - 0.5 * forceConstant * equilDistance^2 * log( 1 - (r / equilDistance)^2)
131 using FENEBondType = TwoParameterInteraction<struct FENEBondTypeParameter>;
134 /*! \brief Half-attractive quartic bond type
136 * It represents the interaction of the form
137 * V(r; forceConstant, equilDistance) = 0.5 * forceConstant * (r - equilDistance)^4
139 using HalfAttractiveQuarticBondType =
140 TwoParameterInteraction<struct HalfAttractiveQuarticBondTypeParameter>;
143 /*! \brief Cubic bond type
145 * It represents the interaction of the form
146 * V(r; quadraticForceConstant, cubicForceConstant, equilDistance) = quadraticForceConstant * (r -
147 * equilDistance)^2 + quadraticForceConstant * cubicForceConstant * (r - equilDistance)
151 CubicBondType() = default;
152 CubicBondType(ForceConstant fq, ForceConstant fc, EquilDistance d) :
153 quadraticForceConstant_(fq),
154 cubicForceConstant_(fc),
159 [[nodiscard]] const ForceConstant& quadraticForceConstant() const
161 return quadraticForceConstant_;
163 [[nodiscard]] const ForceConstant& cubicForceConstant() const { return cubicForceConstant_; }
164 [[nodiscard]] const EquilDistance& equilDistance() const { return equilDistance_; }
167 ForceConstant quadraticForceConstant_;
168 ForceConstant cubicForceConstant_;
169 EquilDistance equilDistance_;
172 inline bool operator<(const CubicBondType& a, const CubicBondType& b)
174 return std::tie(a.quadraticForceConstant(), a.cubicForceConstant(), a.equilDistance())
175 < std::tie(b.quadraticForceConstant(), b.cubicForceConstant(), b.equilDistance());
178 inline bool operator==(const CubicBondType& a, const CubicBondType& b)
180 return std::tie(a.quadraticForceConstant(), a.cubicForceConstant(), a.equilDistance())
181 == std::tie(b.quadraticForceConstant(), b.cubicForceConstant(), b.equilDistance());
184 /*! \brief Morse bond type
186 * It represents the interaction of the form
187 * V(r; forceConstant, exponent, equilDistance) = forceConstant * ( 1 - exp( -exponent * (r - equilDistance))
192 MorseBondType() = default;
193 MorseBondType(ForceConstant f, Exponent e, EquilDistance d) :
200 [[nodiscard]] const ForceConstant& forceConstant() const { return forceConstant_; }
201 [[nodiscard]] const Exponent& exponent() const { return exponent_; }
202 [[nodiscard]] const EquilDistance& equilDistance() const { return equilDistance_; }
205 ForceConstant forceConstant_;
207 EquilDistance equilDistance_;
210 inline bool operator<(const MorseBondType& a, const MorseBondType& b)
212 return std::tie(a.forceConstant(), a.exponent(), a.equilDistance())
213 < std::tie(b.forceConstant(), b.exponent(), b.equilDistance());
216 inline bool operator==(const MorseBondType& a, const MorseBondType& b)
218 return std::tie(a.forceConstant(), a.exponent(), a.equilDistance())
219 == std::tie(b.forceConstant(), b.exponent(), b.equilDistance());
223 /*! \brief Harmonic angle type
225 * Note: the angle is always stored as radians internally
227 struct HarmonicAngleType : public TwoParameterInteraction<struct HarmonicAngleTypeParameter>
229 HarmonicAngleType() = default;
230 //! \brief construct from angle given in radians
231 HarmonicAngleType(Radians angle, ForceConstant f) :
232 TwoParameterInteraction<struct HarmonicAngleTypeParameter>{ f, angle }
236 //! \brief construct from angle given in degrees
237 HarmonicAngleType(Degrees angle, ForceConstant f) :
238 TwoParameterInteraction<struct HarmonicAngleTypeParameter>{ f, angle * DEG2RAD }
243 /*! \brief Proper Dihedral Implementation
248 using Multiplicity = int;
250 ProperDihedral() = default;
251 ProperDihedral(Radians phi, ForceConstant f, Multiplicity m) :
257 ProperDihedral(Degrees phi, ForceConstant f, Multiplicity m) :
264 [[nodiscard]] const EquilDistance& equilDistance() const { return phi_; }
265 [[nodiscard]] const ForceConstant& forceConstant() const { return forceConstant_; }
266 [[nodiscard]] const Multiplicity& multiplicity() const { return multiplicity_; }
270 ForceConstant forceConstant_;
271 Multiplicity multiplicity_;
274 inline bool operator<(const ProperDihedral& a, const ProperDihedral& b)
276 return std::tie(a.equilDistance(), a.forceConstant(), a.multiplicity())
277 < std::tie(b.equilDistance(), b.forceConstant(), b.multiplicity());
280 inline bool operator==(const ProperDihedral& a, const ProperDihedral& b)
282 return std::tie(a.equilDistance(), a.forceConstant(), a.multiplicity())
283 == std::tie(b.equilDistance(), b.forceConstant(), b.multiplicity());
287 /*! \brief Improper Dihedral Implementation
289 struct ImproperDihedral : public TwoParameterInteraction<struct ImproperDihdedralParameter>
291 ImproperDihedral() = default;
292 ImproperDihedral(Radians phi, ForceConstant f) :
293 TwoParameterInteraction<struct ImproperDihdedralParameter>{ f, phi }
296 ImproperDihedral(Degrees phi, ForceConstant f) :
297 TwoParameterInteraction<struct ImproperDihdedralParameter>{ f, phi * DEG2RAD }
302 /*! \brief Ryckaert-Belleman Dihedral Implementation
304 class RyckaertBellemanDihedral
307 RyckaertBellemanDihedral() = default;
308 RyckaertBellemanDihedral(real p1, real p2, real p3, real p4, real p5, real p6) :
309 parameters_{ p1, p2, p3, p4, p5, p6 }
313 const real& operator[](std::size_t i) const { return parameters_[i]; }
315 [[nodiscard]] const std::array<real, 6>& parameters() const { return parameters_; }
317 [[nodiscard]] std::size_t size() const { return parameters_.size(); }
320 std::array<real, 6> parameters_;
323 inline bool operator<(const RyckaertBellemanDihedral& a, const RyckaertBellemanDihedral& b)
325 return a.parameters() < b.parameters();
328 inline bool operator==(const RyckaertBellemanDihedral& a, const RyckaertBellemanDihedral& b)
330 return a.parameters() == b.parameters();
334 /*! \brief Type for 5-center interaction (C-MAP)
336 * Note: no kernels currently implemented
341 Default5Center() = default;
342 Default5Center(Radians phi, Radians psi, ForceConstant fphi, ForceConstant fpsi) :
350 [[nodiscard]] const Radians& phi() const { return phi_; }
351 [[nodiscard]] const Radians& psi() const { return psi_; }
352 [[nodiscard]] const ForceConstant& fphi() const { return fphi_; }
353 [[nodiscard]] const ForceConstant& fpsi() const { return fpsi_; }
357 ForceConstant fphi_, fpsi_;
360 inline bool operator<(const Default5Center& a, const Default5Center& b)
362 return std::tie(a.phi(), a.psi(), a.fphi(), a.fpsi())
363 < std::tie(b.phi(), b.psi(), b.fphi(), b.fpsi());
366 inline bool operator==(const Default5Center& a, const Default5Center& b)
368 return std::tie(a.phi(), a.psi(), a.fphi(), a.fpsi())
369 == std::tie(b.phi(), b.psi(), b.fphi(), b.fpsi());
374 #endif // NBLIB_LISTEDFORCES_BONDTYPES_H