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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 EquilConstant = 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 equilConstant
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, EquilConstant d) : forceConstant_(f), equilConstant_(d)
88 [[nodiscard]] const ForceConstant& forceConstant() const { return forceConstant_; }
89 [[nodiscard]] const EquilConstant& equilConstant() const { return equilConstant_; }
92 ForceConstant forceConstant_;
93 EquilConstant equilConstant_;
96 template<class Phantom>
97 inline bool operator<(const TwoParameterInteraction<Phantom>& a, const TwoParameterInteraction<Phantom>& b)
99 return std::tie(a.forceConstant(), a.equilConstant())
100 < std::tie(b.forceConstant(), b.equilConstant());
103 template<class Phantom>
104 inline bool operator==(const TwoParameterInteraction<Phantom>& a, const TwoParameterInteraction<Phantom>& b)
106 return std::tie(a.forceConstant(), a.equilConstant())
107 == std::tie(b.forceConstant(), b.equilConstant());
110 /*! \brief harmonic bond type
112 * It represents the interaction of the form
113 * V(r, forceConstant, equilDistance) = 0.5 * forceConstant * (r - equilConstant)^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 - equilConstant^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, equilConstant) = - 0.5 * forceConstant * equilDistance^2 * log( 1 - (r / equilConstant)^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, equilConstant) = 0.5 * forceConstant * (r - equilConstant)^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, equilConstant) = quadraticForceConstant * (r -
147 * equilConstant)^2 + quadraticForceConstant * cubicForceConstant * (r - equilDistance)
151 CubicBondType() = default;
152 CubicBondType(ForceConstant fq, ForceConstant fc, EquilConstant d) :
153 quadraticForceConstant_(fq), cubicForceConstant_(fc), equilDistance_(d)
157 [[nodiscard]] const ForceConstant& quadraticForceConstant() const
159 return quadraticForceConstant_;
161 [[nodiscard]] const ForceConstant& cubicForceConstant() const { return cubicForceConstant_; }
162 [[nodiscard]] const EquilConstant& equilDistance() const { return equilDistance_; }
165 ForceConstant quadraticForceConstant_;
166 ForceConstant cubicForceConstant_;
167 EquilConstant equilDistance_;
170 inline bool operator<(const CubicBondType& a, const CubicBondType& b)
172 return std::tie(a.quadraticForceConstant(), a.cubicForceConstant(), a.equilDistance())
173 < std::tie(b.quadraticForceConstant(), b.cubicForceConstant(), b.equilDistance());
176 inline bool operator==(const CubicBondType& a, const CubicBondType& b)
178 return std::tie(a.quadraticForceConstant(), a.cubicForceConstant(), a.equilDistance())
179 == std::tie(b.quadraticForceConstant(), b.cubicForceConstant(), b.equilDistance());
182 /*! \brief Morse bond type
184 * It represents the interaction of the form
185 * V(r, forceConstant, exponent, equilDistance) = forceConstant * ( 1 - exp( -exponent * (r - equilConstant))
190 MorseBondType() = default;
191 MorseBondType(ForceConstant f, Exponent e, EquilConstant d) :
192 forceConstant_(f), exponent_(e), equilDistance_(d)
196 [[nodiscard]] const ForceConstant& forceConstant() const { return forceConstant_; }
197 [[nodiscard]] const Exponent& exponent() const { return exponent_; }
198 [[nodiscard]] const EquilConstant& equilDistance() const { return equilDistance_; }
201 ForceConstant forceConstant_;
203 EquilConstant equilDistance_;
206 inline bool operator<(const MorseBondType& a, const MorseBondType& b)
208 return std::tie(a.forceConstant(), a.exponent(), a.equilDistance())
209 < std::tie(b.forceConstant(), b.exponent(), b.equilDistance());
212 inline bool operator==(const MorseBondType& a, const MorseBondType& b)
214 return std::tie(a.forceConstant(), a.exponent(), a.equilDistance())
215 == std::tie(b.forceConstant(), b.exponent(), b.equilDistance());
219 /*! \brief Basic template for interactions with 2 parameters named forceConstant and equilAngle
221 * \tparam Phantom unused template parameter for type distinction
223 * Distinct angle types can be generated from this template with using declarations
224 * and declared, but undefined structs. For example:
225 * using HarmonicAngleType = AngleInteractionType<struct HarmonicAngleParameter>;
226 * HarmonicAngleParameter does not have to be defined.
228 * Note: the angle is always stored as radians internally
230 template<class Phantom>
231 class AngleInteractionType : public TwoParameterInteraction<Phantom>
234 AngleInteractionType() = default;
235 //! \brief construct from angle given in radians
236 AngleInteractionType(ForceConstant f, Radians angle) :
237 TwoParameterInteraction<Phantom>{ f, angle }
241 //! \brief construct from angle given in degrees
242 AngleInteractionType(ForceConstant f, Degrees angle) :
243 TwoParameterInteraction<Phantom>{ f, angle * DEG2RAD }
248 /*! \brief Harmonic angle type
250 * It represents the interaction of the form
251 * V(theta, forceConstant, equilAngle) = 0.5 * forceConstant * (theta - equilAngle)^2
253 using HarmonicAngle = AngleInteractionType<struct HarmonicAngleParameter>;
255 /*! \brief Proper Dihedral Implementation
260 using Multiplicity = int;
262 ProperDihedral() = default;
263 ProperDihedral(Radians phi, ForceConstant f, Multiplicity m) :
264 phi_(phi), forceConstant_(f), multiplicity_(m)
267 ProperDihedral(Degrees phi, ForceConstant f, Multiplicity m) :
268 phi_(phi * DEG2RAD), forceConstant_(f), multiplicity_(m)
272 [[nodiscard]] const EquilConstant& equilDistance() const { return phi_; }
273 [[nodiscard]] const ForceConstant& forceConstant() const { return forceConstant_; }
274 [[nodiscard]] const Multiplicity& multiplicity() const { return multiplicity_; }
278 ForceConstant forceConstant_;
279 Multiplicity multiplicity_;
282 inline bool operator<(const ProperDihedral& a, const ProperDihedral& b)
284 return std::tie(a.equilDistance(), a.forceConstant(), a.multiplicity())
285 < std::tie(b.equilDistance(), b.forceConstant(), b.multiplicity());
288 inline bool operator==(const ProperDihedral& a, const ProperDihedral& b)
290 return std::tie(a.equilDistance(), a.forceConstant(), a.multiplicity())
291 == std::tie(b.equilDistance(), b.forceConstant(), b.multiplicity());
295 /*! \brief Improper Dihedral Implementation
297 struct ImproperDihedral : public TwoParameterInteraction<struct ImproperDihdedralParameter>
299 ImproperDihedral() = default;
300 ImproperDihedral(Radians phi, ForceConstant f) :
301 TwoParameterInteraction<struct ImproperDihdedralParameter>{ f, phi }
304 ImproperDihedral(Degrees phi, ForceConstant f) :
305 TwoParameterInteraction<struct ImproperDihdedralParameter>{ f, phi * DEG2RAD }
310 /*! \brief Ryckaert-Belleman Dihedral Implementation
312 class RyckaertBellemanDihedral
315 RyckaertBellemanDihedral() = default;
316 RyckaertBellemanDihedral(real p1, real p2, real p3, real p4, real p5, real p6) :
317 parameters_{ p1, p2, p3, p4, p5, p6 }
321 const real& operator[](std::size_t i) const { return parameters_[i]; }
323 [[nodiscard]] const std::array<real, 6>& parameters() const { return parameters_; }
325 [[nodiscard]] std::size_t size() const { return parameters_.size(); }
328 std::array<real, 6> parameters_;
331 inline bool operator<(const RyckaertBellemanDihedral& a, const RyckaertBellemanDihedral& b)
333 return a.parameters() < b.parameters();
336 inline bool operator==(const RyckaertBellemanDihedral& a, const RyckaertBellemanDihedral& b)
338 return a.parameters() == b.parameters();
342 /*! \brief Type for 5-center interaction (C-MAP)
344 * Note: no kernels currently implemented
349 Default5Center() = default;
350 Default5Center(Radians phi, Radians psi, ForceConstant fphi, ForceConstant fpsi) :
351 phi_(phi), psi_(psi), fphi_(fphi), fpsi_(fpsi)
355 [[nodiscard]] const Radians& phi() const { return phi_; }
356 [[nodiscard]] const Radians& psi() const { return psi_; }
357 [[nodiscard]] const ForceConstant& fphi() const { return fphi_; }
358 [[nodiscard]] const ForceConstant& fpsi() const { return fpsi_; }
362 ForceConstant fphi_, fpsi_;
365 inline bool operator<(const Default5Center& a, const Default5Center& b)
367 return std::tie(a.phi(), a.psi(), a.fphi(), a.fpsi())
368 < std::tie(b.phi(), b.psi(), b.fphi(), b.fpsi());
371 inline bool operator==(const Default5Center& a, const Default5Center& b)
373 return std::tie(a.phi(), a.psi(), a.fphi(), a.fpsi())
374 == std::tie(b.phi(), b.psi(), b.fphi(), b.fpsi());
379 #endif // NBLIB_LISTEDFORCES_BONDTYPES_H