Changeset b794f5


Ignore:
Timestamp:
Oct 3, 2016, 5:26:53 PM (9 years ago)
Author:
Frederik Heber <heber@…>
Branches:
Fix_FitPotential_needs_atomicnumbers
Children:
ce0b0c
Parents:
7ec605
Message:

tempcommit: Add ..Potentials need to supply PotentialSubgraph instead of adjacency_list.

Location:
src/Potentials
Files:
10 edited

Legend:

Unmodified
Added
Removed

  • src/Potentials/EmpiricalPotential.hpp

    r7ec605 rb794f5  
    8686  /** Provides the specific subgraph for this specific empirical potential.
    8787   *
    88    * \return subgraph encoded as boost::graph's adjacency_list
     88   * \return subgraph describing the potential's bonding model
    8989   */
    90   virtual boost::adjacency_list<> getSubgraph() const=0;
     90  virtual const PotentialSubgraph& getSubgraph() const=0;
    9191
    9292  /** Default constructor for class EmpiricalPotential.

  • src/Potentials/Specifics/ConstantPotential.hpp

    r7ec605 rb794f5  
    187187  /** Provides the specific subgraph for this specific empirical potential.
    188188   *
    189    * \return subgraph encoded as boost::graph's adjacency_list
    190    */
    191   boost::adjacency_list<> getSubgraph() const;
     189   * \return subgraph describing the potential's bonding model
     190   */
     191  const PotentialSubgraph& getSubgraph() const
     192  { return subgraph; }
    192193
    193194private:
    … …  
    203204  //!> internal coordinator object for converting arguments_t
    204205  static Coordinator::ptr coordinator;
     206
     207  //!> internal subgraph describing the subgraph modeled by this potential
     208  static const PotentialSubgraph subgraph;
    205209};
    206210

  • src/Potentials/Specifics/FourBodyPotential_Improper.hpp

    r7ec605 rb794f5  
    5555  /** Provides the specific subgraph for this specific empirical potential.
    5656   *
    57    * \return subgraph encoded as boost::graph's adjacency_list
     57   * \return subgraph describing the potential's bonding model
    5858   */
    59   boost::adjacency_list<> getSubgraph() const;
     59  const PotentialSubgraph& getSubgraph() const
     60  { return subgraph; }
    6061
    6162public:
    … …  
    9899  //!> internal coordinator object for converting arguments_t
    99100  static Coordinator::ptr coordinator;
     101
     102  //!> internal subgraph describing the subgraph modeled by this potential
     103  static const PotentialSubgraph subgraph;
    100104};
    101105

  • src/Potentials/Specifics/FourBodyPotential_Torsion.cpp

    r7ec605 rb794f5  
    261261}
    262262
    263 boost::adjacency_list<>
     263const PotentialSubgraph&
    264264FourBodyPotential_Torsion::getSubgraph() const
    265265{
    266   return boost::adjacency_list<> (4);
    267 }
     266  return subgraph;
     267}

  • src/Potentials/Specifics/FourBodyPotential_Torsion.hpp

    r7ec605 rb794f5  
    194194  /** Provides the specific subgraph for this specific empirical potential.
    195195   *
    196    * \return subgraph encoded as boost::graph's adjacency_list
    197    */
    198   boost::adjacency_list<> getSubgraph() const;
     196   * \return subgraph describing the potential's bonding model
     197   */
     198  const PotentialSubgraph& getSubgraph() const
     199  { return subgraph; }
    199200
    200201protected:
    … …  
    219220  //!> internal coordinator object for converting arguments_t
    220221  static Coordinator::ptr coordinator;
     222
     223  //!> internal subgraph describing the subgraph modeled by this potential
     224  static const PotentialSubgraph subgraph;
    221225};
    222226

  • src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp

    r7ec605 rb794f5  
    216216  /** Provides the specific subgraph for this specific empirical potential.
    217217   *
    218    * \return subgraph encoded as boost::graph's adjacency_list
    219    */
    220   boost::adjacency_list<> getSubgraph() const;
     218   * \return subgraph describing the potential's bonding model
     219   */
     220  const PotentialSubgraph& getSubgraph() const
     221  { return subgraph; }
    221222
    222223private:
    … …  
    370371  //!> internal coordinator object for converting arguments_t
    371372  static Coordinator::ptr coordinator;
     373
     374  //!> internal subgraph describing the subgraph modeled by this potential
     375  static const PotentialSubgraph subgraph;
    372376};
    373377

  • src/Potentials/Specifics/PairPotential_Harmonic.hpp

    r7ec605 rb794f5  
    189189  /** Provides the specific subgraph for this specific empirical potential.
    190190   *
    191    * \return subgraph encoded as boost::graph's adjacency_list
    192    */
    193   boost::adjacency_list<> getSubgraph() const;
     191   * \return subgraph describing the potential's bonding model
     192   */
     193  const PotentialSubgraph& getSubgraph() const
     194  { return subgraph; }
    194195
    195196private:
    … …  
    205206  //!> internal coordinator object for converting arguments_t
    206207  static Coordinator::ptr coordinator;
     208
     209  //!> internal subgraph describing the subgraph modeled by this potential
     210  static const PotentialSubgraph subgraph;
    207211};
    208212

  • src/Potentials/Specifics/PairPotential_LennardJones.hpp

    r7ec605 rb794f5  
    190190  /** Provides the specific subgraph for this specific empirical potential.
    191191   *
    192    * \return subgraph encoded as boost::graph's adjacency_list
    193    */
    194   boost::adjacency_list<> getSubgraph() const;
     192   * \return subgraph describing the potential's bonding model
     193   */
     194  const PotentialSubgraph& getSubgraph() const
     195  { return subgraph; }
    195196
    196197private:
    … …  
    212213  //!> internal coordinator object for converting arguments_t
    213214  static Coordinator::ptr coordinator;
     215
     216  //!> internal subgraph describing the subgraph modeled by this potential
     217  static const PotentialSubgraph subgraph;
    214218};
    215219

  • src/Potentials/Specifics/PairPotential_Morse.hpp

    r7ec605 rb794f5  
    191191  /** Provides the specific subgraph for this specific empirical potential.
    192192   *
    193    * \return subgraph encoded as boost::graph's adjacency_list
    194    */
    195   boost::adjacency_list<> getSubgraph() const;
     193   * \return subgraph describing the potential's bonding model
     194   */
     195  const PotentialSubgraph& getSubgraph() const
     196  { return subgraph; }
    196197
    197198private:
    … …  
    207208  //!> internal coordinator object for converting arguments_t
    208209  static Coordinator::ptr coordinator;
     210
     211  //!> internal subgraph describing the subgraph modeled by this potential
     212  static const PotentialSubgraph subgraph;
    209213};
    210214

  • src/Potentials/Specifics/ThreeBodyPotential_Angle.hpp

    r7ec605 rb794f5  
    191191  /** Provides the specific subgraph for this specific empirical potential.
    192192   *
    193    * \return subgraph encoded as boost::graph's adjacency_list
    194    */
    195   boost::adjacency_list<> getSubgraph() const;
     193   * \return subgraph describing the potential's bonding model
     194   */
     195  const PotentialSubgraph& getSubgraph() const
     196  { return subgraph; }
    196197
    197198private:
    … …  
    214215  //!> internal coordinator object for converting arguments_t
    215216  static Coordinator::ptr coordinator;
     217
     218  //!> internal subgraph describing the subgraph modeled by this potential
     219  static const PotentialSubgraph subgraph;
    216220};
    217221
Note: See TracChangeset for help on using the changeset viewer.