Changeset ddb998 for src


Ignore:
Timestamp:
Oct 3, 2016, 5:40:40 PM (9 years ago)
Author:
Frederik Heber <heber@…>
Branches:
Fix_FitPotential_needs_atomicnumbers
Children:
ffad62
Parents:
a14673
Message:

tempcommit: Renamed PotentialSubgraph -> PotentialGraph.

Location:
src
Files:
20 edited
1 moved

Legend:

Unmodified
Added
Removed

  • src/FunctionApproximation/Extractors.hpp

    ra14673 rddb998  
    1818#include "Fragmentation/Summation/SetValues/Fragment.hpp"
    1919#include "FunctionApproximation/FunctionModel.hpp"
    20 #include "FunctionApproximation/Subgraph/PotentialSubgraph.hpp"
     20#include "FunctionApproximation/Subgraph/PotentialGraph.hpp"
    2121
    2222class Fragment;
    … …  
    112112      const FunctionModel::list_of_arguments_t &eachargs,
    113113      const ParticleTypes_t &_types,
    114       const PotentialSubgraph &_subgraph
     114      const PotentialGraph &_subgraph
    115115      );
    116116
    … …  
    128128      const FunctionModel::arguments_t &args,
    129129      const ParticleTypes_t &_types,
    130       const PotentialSubgraph &_subgraph
     130      const PotentialGraph &_subgraph
    131131      );
    132132

  • src/FunctionApproximation/Makefile.am

    ra14673 rddb998  
    1212        FunctionApproximation/FunctionModel.hpp \
    1313        FunctionApproximation/TrainingData.hpp \
    14         FunctionApproximation/Subgraph/PotentialSubgraph.hpp \
     14        FunctionApproximation/Subgraph/PotentialGraph.hpp \
    1515        FunctionApproximation/Subgraph/SubgraphEdge.hpp \
    1616        FunctionApproximation/writeDistanceEnergyTable.hpp

  • src/FunctionApproximation/Subgraph/PotentialGraph.hpp

    ra14673 rddb998  
    11/*
    2  * PotentialSubgraph.hpp
     2 * PotentialGraph.hpp
    33 *
    44 *  Created on: Oct 3, 2016
    … …  
    77
    88
    9 #ifndef POTENTIALS_POTENTIALSUBGRAPH_HPP_
    10 #define POTENTIALS_POTENTIALSUBGRAPH_HPP_
     9#ifndef POTENTIALS_POTENTIALGRAPH_HPP_
     10#define POTENTIALS_POTENTIALGRAPH_HPP_
    1111
    1212// include config.h
    … …  
    1717#include <vector>
    1818
    19 #include "../../FunctionApproximation/Subgraph/SubgraphEdge.hpp"
     19#include "FunctionApproximation/Subgraph/SubgraphEdge.hpp"
    2020
    2121/** This class contains the specific definition of a subgraph that a specific
    2222 * empirical potential models. Note that the graph is undirected.
    2323 */
    24 class PotentialSubgraph
     24class PotentialGraph
    2525{
    2626public:
    … …  
    2929  typedef std::vector<SubgraphEdge> edges_t;
    3030
    31   /** Default cstor of class PotentialSubgraph.
     31  /** Default cstor of class PotentialGraph.
    3232   *
    3333   */
    34   PotentialSubgraph()
     34  PotentialGraph()
    3535  {}
    3636
    37   /** Cstor of class PotentialSubgraph.
     37  /** Cstor of class PotentialGraph.
    3838   *
    3939   * \param _edges list of edges
    4040   */
    41   PotentialSubgraph(const edges_t &_edges) :
     41  PotentialGraph(const edges_t &_edges) :
    4242    edges(_edges)
    4343  {}
    … …  
    6161
    6262
    63 #endif /* POTENTIALS_POTENTIALSUBGRAPH_HPP_ */
     63#endif /* POTENTIALS_POTENTIALGRAPH_HPP_ */

  • src/FunctionApproximation/Subgraph/SubgraphEdge.hpp

    ra14673 rddb998  
    1515#endif
    1616
    17 /** This class represents a single edge in a PotentialSubgraph.
     17/** This class represents a single edge in a PotentialGraph.
    1818 *
    1919 * Each edge contains two indices and two types.

  • src/Potentials/EmpiricalPotential.hpp

    ra14673 rddb998  
    2020#include "FunctionApproximation/FunctionArgument.hpp"
    2121#include "FunctionApproximation/FunctionModel.hpp"
    22 #include "FunctionApproximation/Subgraph/PotentialSubgraph.hpp"
     22#include "FunctionApproximation/Subgraph/PotentialGraph.hpp"
    2323#include "Potentials/SerializablePotential.hpp"
    2424#include "Potentials/InternalCoordinates/Coordinator.hpp"
    … …  
    8888   * \return subgraph describing the potential's bonding model
    8989   */
    90   virtual const PotentialSubgraph& getSubgraph() const=0;
     90  virtual const PotentialGraph& getSubgraph() const=0;
    9191
    9292  /** Default constructor for class EmpiricalPotential.

  • src/Potentials/Specifics/ConstantPotential.cpp

    ra14673 rddb998  
    6565Coordinator::ptr ConstantPotential::coordinator(Memory::ignore(new OneBody_Constant()));
    6666
    67 static PotentialSubgraph generateSubgraph()
    68 {
    69   return PotentialSubgraph();
    70 }
    71 const PotentialSubgraph ConstantPotential::subgraph(generateSubgraph());
     67static PotentialGraph generateSubgraph()
     68{
     69  return PotentialGraph();
     70}
     71const PotentialGraph ConstantPotential::subgraph(generateSubgraph());
    7272
    7373ConstantPotential::ConstantPotential() :

  • src/Potentials/Specifics/ConstantPotential.hpp

    ra14673 rddb998  
    189189   * \return subgraph describing the potential's bonding model
    190190   */
    191   const PotentialSubgraph& getSubgraph() const
     191  const PotentialGraph& getSubgraph() const
    192192  { return subgraph; }
    193193
    … …  
    206206
    207207  //!> internal subgraph describing the subgraph modeled by this potential
    208   static const PotentialSubgraph subgraph;
     208  static const PotentialGraph subgraph;
    209209};
    210210

  • src/Potentials/Specifics/FourBodyPotential_Improper.cpp

    ra14673 rddb998  
    5050const std::string FourBodyPotential_Improper::improper_token("improper");
    5151Coordinator::ptr FourBodyPotential_Improper::coordinator(Memory::ignore(new FourBody_ImproperAngle()));
    52 static PotentialSubgraph generateSubgraph()
     52static PotentialGraph generateSubgraph()
    5353{
    54   return PotentialSubgraph();
     54  return PotentialGraph();
    5555}
    56 const PotentialSubgraph FourBodyPotential_Improper::subgraph(generateSubgraph());
     56const PotentialGraph FourBodyPotential_Improper::subgraph(generateSubgraph());
    5757
    5858FourBodyPotential_Improper::FourBodyPotential_Improper() :

  • src/Potentials/Specifics/FourBodyPotential_Improper.hpp

    ra14673 rddb998  
    5757   * \return subgraph describing the potential's bonding model
    5858   */
    59   const PotentialSubgraph& getSubgraph() const
     59  const PotentialGraph& getSubgraph() const
    6060  { return subgraph; }
    6161
    … …  
    101101
    102102  //!> internal subgraph describing the subgraph modeled by this potential
    103   static const PotentialSubgraph subgraph;
     103  static const PotentialGraph subgraph;
    104104};
    105105

  • src/Potentials/Specifics/FourBodyPotential_Torsion.cpp

    ra14673 rddb998  
    6565const std::string FourBodyPotential_Torsion::potential_token("torsion");
    6666Coordinator::ptr FourBodyPotential_Torsion::coordinator(Memory::ignore(new FourBody_TorsionAngle()));
    67 static PotentialSubgraph generateSubgraph()
    68 {
    69   return PotentialSubgraph();
    70 }
    71 const PotentialSubgraph FourBodyPotential_Torsion::subgraph(generateSubgraph());
     67static PotentialGraph generateSubgraph()
     68{
     69  return PotentialGraph();
     70}
     71const PotentialGraph FourBodyPotential_Torsion::subgraph(generateSubgraph());
    7272
    7373FourBodyPotential_Torsion::FourBodyPotential_Torsion() :

  • src/Potentials/Specifics/FourBodyPotential_Torsion.hpp

    ra14673 rddb998  
    196196   * \return subgraph describing the potential's bonding model
    197197   */
    198   const PotentialSubgraph& getSubgraph() const
     198  const PotentialGraph& getSubgraph() const
    199199  { return subgraph; }
    200200
    … …  
    222222
    223223  //!> internal subgraph describing the subgraph modeled by this potential
    224   static const PotentialSubgraph subgraph;
     224  static const PotentialGraph subgraph;
    225225};
    226226

  • src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp

    ra14673 rddb998  
    8181const std::string ManyBodyPotential_Tersoff::potential_token("tersoff");
    8282Coordinator::ptr ManyBodyPotential_Tersoff::coordinator(Memory::ignore(new OneBody_Constant()));
    83 static PotentialSubgraph generateSubgraph()
    84 {
    85   return PotentialSubgraph();
    86 }
    87 const PotentialSubgraph ManyBodyPotential_Tersoff::subgraph(generateSubgraph());
     83static PotentialGraph generateSubgraph()
     84{
     85  return PotentialGraph();
     86}
     87const PotentialGraph ManyBodyPotential_Tersoff::subgraph(generateSubgraph());
    8888
    8989ManyBodyPotential_Tersoff::ManyBodyPotential_Tersoff() :

  • src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp

    ra14673 rddb998  
    218218   * \return subgraph describing the potential's bonding model
    219219   */
    220   const PotentialSubgraph& getSubgraph() const
     220  const PotentialGraph& getSubgraph() const
    221221  { return subgraph; }
    222222
    … …  
    373373
    374374  //!> internal subgraph describing the subgraph modeled by this potential
    375   static const PotentialSubgraph subgraph;
     375  static const PotentialGraph subgraph;
    376376};
    377377

  • src/Potentials/Specifics/PairPotential_Harmonic.cpp

    ra14673 rddb998  
    6666const std::string PairPotential_Harmonic::potential_token("harmonic_bond");
    6767Coordinator::ptr PairPotential_Harmonic::coordinator(Memory::ignore(new TwoBody_Length()));
    68 static PotentialSubgraph generateSubgraph()
    69 {
    70   return PotentialSubgraph();
    71 }
    72 const PotentialSubgraph PairPotential_Harmonic::subgraph(generateSubgraph());
     68static PotentialGraph generateSubgraph()
     69{
     70  return PotentialGraph();
     71}
     72const PotentialGraph PairPotential_Harmonic::subgraph(generateSubgraph());
    7373
    7474PairPotential_Harmonic::PairPotential_Harmonic() :

  • src/Potentials/Specifics/PairPotential_Harmonic.hpp

    ra14673 rddb998  
    191191   * \return subgraph describing the potential's bonding model
    192192   */
    193   const PotentialSubgraph& getSubgraph() const
     193  const PotentialGraph& getSubgraph() const
    194194  { return subgraph; }
    195195
    … …  
    208208
    209209  //!> internal subgraph describing the subgraph modeled by this potential
    210   static const PotentialSubgraph subgraph;
     210  static const PotentialGraph subgraph;
    211211};
    212212

  • src/Potentials/Specifics/PairPotential_LennardJones.cpp

    ra14673 rddb998  
    6666const std::string PairPotential_LennardJones::potential_token("lennardjones");
    6767Coordinator::ptr PairPotential_LennardJones::coordinator(Memory::ignore(new TwoBody_Length()));
    68 static PotentialSubgraph generateSubgraph()
    69 {
    70   return PotentialSubgraph();
    71 }
    72 const PotentialSubgraph PairPotential_LennardJones::subgraph(generateSubgraph());
     68static PotentialGraph generateSubgraph()
     69{
     70  return PotentialGraph();
     71}
     72const PotentialGraph PairPotential_LennardJones::subgraph(generateSubgraph());
    7373
    7474void PairPotential_LennardJones::setDefaultParameters()

  • src/Potentials/Specifics/PairPotential_LennardJones.hpp

    ra14673 rddb998  
    192192   * \return subgraph describing the potential's bonding model
    193193   */
    194   const PotentialSubgraph& getSubgraph() const
     194  const PotentialGraph& getSubgraph() const
    195195  { return subgraph; }
    196196
    … …  
    215215
    216216  //!> internal subgraph describing the subgraph modeled by this potential
    217   static const PotentialSubgraph subgraph;
     217  static const PotentialGraph subgraph;
    218218};
    219219

  • src/Potentials/Specifics/PairPotential_Morse.cpp

    ra14673 rddb998  
    6868const std::string PairPotential_Morse::potential_token("morse");
    6969Coordinator::ptr PairPotential_Morse::coordinator(Memory::ignore(new TwoBody_Length()));
    70 static PotentialSubgraph generateSubgraph()
    71 {
    72   return PotentialSubgraph();
    73 }
    74 const PotentialSubgraph PairPotential_Morse::subgraph(generateSubgraph());
     70static PotentialGraph generateSubgraph()
     71{
     72  return PotentialGraph();
     73}
     74const PotentialGraph PairPotential_Morse::subgraph(generateSubgraph());
    7575
    7676PairPotential_Morse::PairPotential_Morse() :

  • src/Potentials/Specifics/PairPotential_Morse.hpp

    ra14673 rddb998  
    193193   * \return subgraph describing the potential's bonding model
    194194   */
    195   const PotentialSubgraph& getSubgraph() const
     195  const PotentialGraph& getSubgraph() const
    196196  { return subgraph; }
    197197
    … …  
    210210
    211211  //!> internal subgraph describing the subgraph modeled by this potential
    212   static const PotentialSubgraph subgraph;
     212  static const PotentialGraph subgraph;
    213213};
    214214

  • src/Potentials/Specifics/ThreeBodyPotential_Angle.cpp

    ra14673 rddb998  
    6666const std::string ThreeBodyPotential_Angle::potential_token("harmonic_angle");
    6767Coordinator::ptr ThreeBodyPotential_Angle::coordinator(Memory::ignore(new ThreeBody_Angle()));
    68 static PotentialSubgraph generateSubgraph()
    69 {
    70   return PotentialSubgraph();
    71 }
    72 const PotentialSubgraph ThreeBodyPotential_Angle::subgraph(generateSubgraph());
     68static PotentialGraph generateSubgraph()
     69{
     70  return PotentialGraph();
     71}
     72const PotentialGraph ThreeBodyPotential_Angle::subgraph(generateSubgraph());
    7373
    7474ThreeBodyPotential_Angle::ThreeBodyPotential_Angle() :

  • src/Potentials/Specifics/ThreeBodyPotential_Angle.hpp

    ra14673 rddb998  
    193193   * \return subgraph describing the potential's bonding model
    194194   */
    195   const PotentialSubgraph& getSubgraph() const
     195  const PotentialGraph& getSubgraph() const
    196196  { return subgraph; }
    197197
    … …  
    217217
    218218  //!> internal subgraph describing the subgraph modeled by this potential
    219   static const PotentialSubgraph subgraph;
     219  static const PotentialGraph subgraph;
    220220};
    221221
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