hillclimber 0.1.5a8__cp314-cp314-macosx_15_0_x86_64.whl

plumed/_lib/include/plumed/tools/SwitchingFunction.h

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+/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+   Copyright (c) 2011-2023 The plumed team
+   (see the PEOPLE file at the root of the distribution for a list of names)
+
+   See http://www.plumed.org for more information.
+
+   This file is part of plumed, version 2.
+
+   plumed is free software: you can redistribute it and/or modify
+   it under the terms of the GNU Lesser General Public License as published by
+   the Free Software Foundation, either version 3 of the License, or
+   (at your option) any later version.
+
+   plumed is distributed in the hope that it will be useful,
+   but WITHOUT ANY WARRANTY; without even the implied warranty of
+   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+   GNU Lesser General Public License for more details.
+
+   You should have received a copy of the GNU Lesser General Public License
+   along with plumed.  If not, see <http://www.gnu.org/licenses/>.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
+#ifndef __PLUMED_tools_SwitchingFunction_h
+#define __PLUMED_tools_SwitchingFunction_h
+
+#include <string>
+#include <vector>
+#include <memory>
+#include "../lepton/Lepton.h"
+
+namespace PLMD {
+
+class Log;
+class Keywords;
+namespace switchContainers {
+
+enum class switchType {
+  rationalfix12,
+  rationalfix10,
+  rationalfix8,
+  rationalfix6,
+  rationalfix4,
+  rationalfix2,
+  rational,
+  rationalFast,
+  rationalSimple,
+  rationalSimpleFast,
+  exponential,
+  gaussian,
+  fastgaussian,
+  smap,
+  cubic,
+  tanh,
+  cosinus,
+  nativeq,
+  lepton,
+  not_initialized
+};
+struct Data {
+  /// Minimum distance (before this, function is one)
+  double d0=0.0;
+  /// Maximum distance (after this, function is zero)
+  double dmax=0.0;
+  /// Square of dmax, useful in calculateSqr()
+  double dmax_2=0.0;
+  /// We store the inverse to avoid a division
+  double invr0=0.0;
+  /// Square of invr0, useful in calculateSqr()
+  double invr0_2=0.0;
+  /// Parameters for stretching the function to zero at d_max
+  double stretch=1.0;
+  double shift=0.0;
+  //Rational stuff
+  int nn=6;
+  int mm=12;
+  double preRes=0.0;
+  double preDfunc=0.0;
+  double preSecDev=0.0;
+  int nnf=3;
+  int mmf=6;
+  double preDfuncF=0.0;
+  double preSecDevF=0.0;
+  //smap stuff
+  int a=0;
+  int b=0;
+  double c=0.0;
+  double d=0.0;
+  //nativeq
+  double beta = 50.0;  // nm-1
+  double lambda = 1.8; // unitless
+  double ref=0.0;
+  static Data init(double D0,double DMAX, double R0);
+  void toACCDevice() const;
+  void removeFromACCDevice() const;
+};
+
+struct Switch {
+  virtual double calculate(double distance, double& dfunc) const = 0;
+  virtual double calculateSqr(double distance2, double& dfunc) const = 0;
+  virtual const Data& getData() const = 0;
+  virtual switchType getType() const = 0;
+  virtual std::string description() const = 0;
+  virtual void setupStretch() = 0;
+  virtual ~Switch();
+};
+} // namespace switchContainers
+
+/// \ingroup TOOLBOX
+/// Small class to compute switching functions.
+/// Switching functions are created using set() and
+/// then can be used with function calculate() or calculateSqr().
+/// Since this is typically computed on a distance vector,
+/// the second all (calculateSqr()) allows to skip the calculation
+/// of a square root in some case, thus potentially increasing
+/// performances.
+class SwitchingFunction {
+  std::unique_ptr<switchContainers::Switch> function{nullptr};
+  void copyFunction(const SwitchingFunction&);
+public:
+  SwitchingFunction();
+  SwitchingFunction(const SwitchingFunction&);
+  SwitchingFunction(SwitchingFunction&&);
+  SwitchingFunction& operator=(const SwitchingFunction&);
+  SwitchingFunction& operator=(SwitchingFunction&&);
+  ~SwitchingFunction();
+  static void registerKeywords( Keywords& keys );
+/// Set a "rational" switching function.
+/// Notice that a d_max is set automatically to a value such that
+/// f(d_max)=0.00001.
+  void set(int nn,int mm,double r_0,double d_0);
+/// Set an arbitrary switching function.
+/// Parse the string in definition and possibly returns errors
+/// in the errormsg string
+  void set(const std::string& definition, std::string& errormsg);
+/// Returns a string with a description of the switching function
+  std::string description() const ;
+/// Compute the switching function.
+/// Returns s(x). df will be set to the value of the derivative
+/// of the switching function _divided_by_x
+  double calculate(double x,double&df)const;
+/// Compute the switching function.
+/// Returns \f$ s(\sqrt{x})\f$ .
+/// df will be set to the \f$ \frac{1}{\sqrt{x}}\frac{ds}{d\sqrt{x}}= 2 \frac{ds}{dx}\f$
+/// (same as calculate()).
+/// The advantage is that in some case the expensive square root can be avoided
+/// (namely for rational functions, if nn and mm are even and d0 is zero)
+  double calculateSqr(double distance2,double&dfunc)const;
+/// Returns d0
+  double get_d0() const;
+/// Returns r0
+  double get_r0() const;
+/// Return dmax
+  double get_dmax() const;
+/// Return dmax squared
+  double get_dmax2() const;
+};
+
+/// \ingroup TOOLBOX
+/// Small class to compute switching functions.
+/// Switching functions are created using set() and
+/// then can be used with function calculate() or calculateSqr().
+/// Since this is typically computed on a distance vector,
+/// the second all (calculateSqr()) allows to skip the calculation
+/// of a square root in some case, thus potentially increasing
+/// performances.
+class SwitchingFunctionAccelerable {
+  switchContainers::Data switchData;
+  switchContainers::switchType type=switchContainers::switchType::not_initialized;
+public:
+  static void registerKeywords( Keywords& keys );
+/// Set a "rational" switching function.
+/// Notice that a d_max is set automatically to a value such that
+/// f(d_max)=0.00001.
+  void set(int nn,int mm,double r_0,double d_0);
+/// Set an arbitrary switching function.
+/// Parse the string in definition and possibly returns errors
+/// in the errormsg string
+  void set(const std::string& definition, std::string& errormsg);
+/// Returns a string with a description of the switching function
+  std::string description() const ;
+/// Compute the switching function.
+/// Returns s(x). df will be set to the value of the derivative
+/// of the switching function _divided_by_x
+#pragma acc routine seq
+  double calculate(double x,double&df)const;
+/// Compute the switching function.
+/// Returns \f$ s(\sqrt{x})\f$ .
+/// df will be set to the \f$ \frac{1}{\sqrt{x}}\frac{ds}{d\sqrt{x}}= 2 \frac{ds}{dx}\f$
+/// (same as calculate()).
+/// The advantage is that in some case the expensive square root can be avoided
+/// (namely for rational functions, if nn and mm are even and d0 is zero)
+#pragma acc routine seq
+  double calculateSqr(double distance2,double&dfunc)const;
+/// Returns d0
+  double get_d0() const;
+/// Returns r0
+  double get_r0() const;
+/// Return dmax
+  double get_dmax() const;
+/// Return dmax squared
+  double get_dmax2() const;
+  void toACCDevice() const;
+  void removeFromACCDevice() const;
+};
+
+
+} //namespace PLMD
+
+#endif