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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/ppmap.h"
59 #include "nblib/util/user.h"
63 using Name = std::string;
64 using ForceConstant = real;
65 using EquilDistance = real;
66 using Exponent = real;
68 using Degrees = StrongType<real, struct DegreeParameter>;
69 using Radians = StrongType<real, struct RadianParameter>;
71 /*! \brief Basic template for interactions with 2 parameters named forceConstant and equilDistance
73 * \tparam Phantom unused template parameter for type distinction
75 * Distinct bond types can be generated from this template with using declarations
76 * and declared, but undefined structs. For example:
77 * using HarmonicBondType = TwoParameterInteraction<struct HarmonicBondTypeParameter>;
78 * Note that HarmonicBondTypeParameter does not have to be defined.
80 template<class Phantom>
81 class TwoParameterInteraction
84 TwoParameterInteraction() = default;
85 TwoParameterInteraction(ForceConstant f, EquilDistance d) : forceConstant_(f), equilDistance_(d)
89 [[nodiscard]] const ForceConstant& forceConstant() const { return forceConstant_; }
90 [[nodiscard]] const EquilDistance& equilDistance() const { return equilDistance_; }
93 ForceConstant forceConstant_;
94 EquilDistance equilDistance_;
97 template<class Phantom>
98 inline bool operator<(const TwoParameterInteraction<Phantom>& a, const TwoParameterInteraction<Phantom>& b)
100 return std::tie(a.forceConstant(), a.equilDistance())
101 < std::tie(b.forceConstant(), b.equilDistance());
104 template<class Phantom>
105 inline bool operator==(const TwoParameterInteraction<Phantom>& a, const TwoParameterInteraction<Phantom>& b)
107 return std::tie(a.forceConstant(), a.equilDistance())
108 == std::tie(b.forceConstant(), b.equilDistance());
111 /*! \brief harmonic bond type
113 * It represents the interaction of the form
114 * V(r; forceConstant, equilDistance) = 0.5 * forceConstant * (r - equilDistance)^2
116 using HarmonicBondType = TwoParameterInteraction<struct HarmonicBondTypeParameter>;
119 /*! \brief GROMOS bond type
121 * It represents the interaction of the form
122 * V(r; forceConstant, equilDistance) = 0.25 * forceConstant * (r^2 - equilDistance^2)^2
124 using G96BondType = TwoParameterInteraction<struct G96BondTypeParameter>;
127 /*! \brief FENE bond type
129 * It represents the interaction of the form
130 * V(r; forceConstant, equilDistance) = - 0.5 * forceConstant * equilDistance^2 * log( 1 - (r / equilDistance)^2)
132 using FENEBondType = TwoParameterInteraction<struct FENEBondTypeParameter>;
135 /*! \brief Half-attractive quartic bond type
137 * It represents the interaction of the form
138 * V(r; forceConstant, equilDistance) = 0.5 * forceConstant * (r - equilDistance)^4
140 using HalfAttractiveQuarticBondType =
141 TwoParameterInteraction<struct HalfAttractiveQuarticBondTypeParameter>;
144 /*! \brief Cubic bond type
146 * It represents the interaction of the form
147 * V(r; quadraticForceConstant, cubicForceConstant, equilDistance) = quadraticForceConstant * (r -
148 * equilDistance)^2 + quadraticForceConstant * cubicForceConstant * (r - equilDistance)
152 CubicBondType() = default;
153 CubicBondType(ForceConstant fq, ForceConstant fc, EquilDistance d) :
154 quadraticForceConstant_(fq),
155 cubicForceConstant_(fc),
160 [[nodiscard]] const ForceConstant& quadraticForceConstant() const
162 return quadraticForceConstant_;
164 [[nodiscard]] const ForceConstant& cubicForceConstant() const { return cubicForceConstant_; }
165 [[nodiscard]] const EquilDistance& equilDistance() const { return equilDistance_; }
168 ForceConstant quadraticForceConstant_;
169 ForceConstant cubicForceConstant_;
170 EquilDistance equilDistance_;
173 inline bool operator<(const CubicBondType& a, const CubicBondType& b)
175 return std::tie(a.quadraticForceConstant(), a.cubicForceConstant(), a.equilDistance())
176 < std::tie(b.quadraticForceConstant(), b.cubicForceConstant(), b.equilDistance());
179 inline bool operator==(const CubicBondType& a, const CubicBondType& b)
181 return std::tie(a.quadraticForceConstant(), a.cubicForceConstant(), a.equilDistance())
182 == std::tie(b.quadraticForceConstant(), b.cubicForceConstant(), b.equilDistance());
185 /*! \brief Morse bond type
187 * It represents the interaction of the form
188 * V(r; forceConstant, exponent, equilDistance) = forceConstant * ( 1 - exp( -exponent * (r - equilDistance))
193 MorseBondType() = default;
194 MorseBondType(ForceConstant f, Exponent e, EquilDistance d) :
201 [[nodiscard]] const ForceConstant& forceConstant() const { return forceConstant_; }
202 [[nodiscard]] const Exponent& exponent() const { return exponent_; }
203 [[nodiscard]] const EquilDistance& equilDistance() const { return equilDistance_; }
206 ForceConstant forceConstant_;
208 EquilDistance equilDistance_;
211 inline bool operator<(const MorseBondType& a, const MorseBondType& b)
213 return std::tie(a.forceConstant(), a.exponent(), a.equilDistance())
214 < std::tie(b.forceConstant(), b.exponent(), b.equilDistance());
217 inline bool operator==(const MorseBondType& a, const MorseBondType& b)
219 return std::tie(a.forceConstant(), a.exponent(), a.equilDistance())
220 == std::tie(b.forceConstant(), b.exponent(), b.equilDistance());
224 /*! \brief default angle type
226 * Note: the angle is always stored as radians internally
228 struct DefaultAngle : public TwoParameterInteraction<struct DefaultAngleParameter>
230 DefaultAngle() = default;
231 //! \brief construct from angle given in radians
232 DefaultAngle(Radians angle, ForceConstant f) :
233 TwoParameterInteraction<struct DefaultAngleParameter>{ f, angle }
237 //! \brief construct from angle given in degrees
238 DefaultAngle(Degrees angle, ForceConstant f) :
239 TwoParameterInteraction<struct DefaultAngleParameter>{ f, angle * DEG2RAD }
244 /*! \brief Proper Dihedral Implementation
249 using Multiplicity = int;
251 ProperDihedral() = default;
252 ProperDihedral(Radians phi, ForceConstant f, Multiplicity m) :
258 ProperDihedral(Degrees phi, ForceConstant f, Multiplicity m) :
265 [[nodiscard]] const EquilDistance& equilDistance() const { return phi_; }
266 [[nodiscard]] const ForceConstant& forceConstant() const { return forceConstant_; }
267 [[nodiscard]] const Multiplicity& multiplicity() const { return multiplicity_; }
271 ForceConstant forceConstant_;
272 Multiplicity multiplicity_;
275 inline bool operator<(const ProperDihedral& a, const ProperDihedral& b)
277 return std::tie(a.equilDistance(), a.forceConstant(), a.multiplicity())
278 < std::tie(b.equilDistance(), b.forceConstant(), b.multiplicity());
281 inline bool operator==(const ProperDihedral& a, const ProperDihedral& b)
283 return std::tie(a.equilDistance(), a.forceConstant(), a.multiplicity())
284 == std::tie(b.equilDistance(), b.forceConstant(), b.multiplicity());
288 /*! \brief Improper Dihedral Implementation
290 struct ImproperDihedral : public TwoParameterInteraction<struct ImproperDihdedralParameter>
292 ImproperDihedral() = default;
293 ImproperDihedral(Radians phi, ForceConstant f) :
294 TwoParameterInteraction<struct ImproperDihdedralParameter>{ f, phi }
297 ImproperDihedral(Degrees phi, ForceConstant f) :
298 TwoParameterInteraction<struct ImproperDihdedralParameter>{ f, phi * DEG2RAD }
303 /*! \brief Ryckaert-Belleman Dihedral Implementation
305 class RyckaertBellemanDihedral
308 RyckaertBellemanDihedral() = default;
309 RyckaertBellemanDihedral(real p1, real p2, real p3, real p4, real p5, real p6) :
310 parameters_{ p1, p2, p3, p4, p5, p6 }
314 const real& operator[](std::size_t i) const { return parameters_[i]; }
316 [[nodiscard]] const std::array<real, 6>& parameters() const { return parameters_; }
318 [[nodiscard]] std::size_t size() const { return parameters_.size(); }
321 std::array<real, 6> parameters_;
324 inline bool operator<(const RyckaertBellemanDihedral& a, const RyckaertBellemanDihedral& b)
326 return a.parameters() < b.parameters();
329 inline bool operator==(const RyckaertBellemanDihedral& a, const RyckaertBellemanDihedral& b)
331 return a.parameters() == b.parameters();
335 /*! \brief Type for 5-center interaction (C-MAP)
337 * Note: no kernels currently implemented
342 Default5Center() = default;
343 Default5Center(Radians phi, Radians psi, ForceConstant fphi, ForceConstant fpsi) :
351 [[nodiscard]] const Radians& phi() const { return phi_; }
352 [[nodiscard]] const Radians& psi() const { return psi_; }
353 [[nodiscard]] const ForceConstant& fphi() const { return fphi_; }
354 [[nodiscard]] const ForceConstant& fpsi() const { return fpsi_; }
358 ForceConstant fphi_, fpsi_;
361 inline bool operator<(const Default5Center& a, const Default5Center& b)
363 return std::tie(a.phi(), a.psi(), a.fphi(), a.fpsi())
364 < std::tie(b.phi(), b.psi(), b.fphi(), b.fpsi());
367 inline bool operator==(const Default5Center& a, const Default5Center& b)
369 return std::tie(a.phi(), a.psi(), a.fphi(), a.fpsi())
370 == std::tie(b.phi(), b.psi(), b.fphi(), b.fpsi());
375 #endif // NBLIB_LISTEDFORCES_BONDTYPES_H