Changeset 3f8238

Timestamp:

May 19, 2021, 7:06:29 PM (4 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

c4afdf3

Parents:

0c8989

git-author:

Frederik Heber <frederik.heber@…> (05/14/21 20:49:47)

git-committer:

Frederik Heber <frederik.heber@…> (05/19/21 19:06:29)

Message:

Added number of particle types getter to EmpiricalPotential.

Location:

src/Potentials

Files:

• EmpiricalPotential.hpp (modified) (1 diff)
• Specifics/ConstantPotential.hpp (modified) (1 diff)
• Specifics/FourBodyPotential_Improper.hpp (modified) (1 diff)
• Specifics/FourBodyPotential_Torsion.hpp (modified) (1 diff)
• Specifics/ManyBodyPotential_Tersoff.hpp (modified) (1 diff)
• Specifics/PairPotential_Harmonic.hpp (modified) (1 diff)
• Specifics/PairPotential_LennardJones.hpp (modified) (1 diff)
• Specifics/PairPotential_Morse.hpp (modified) (1 diff)
• Specifics/ThreeBodyPotential_Angle.hpp (modified) (1 diff)

src/Potentials/EmpiricalPotential.hpp

@@ -88 +88 @@
   virtual const BindingModel& getBindingModel() const=0;
 
+  /**
+   * Returns the number of particle types associated with the potential.
+   *
+   * \return number of particle types
+   */
+  virtual unsigned int getParticleTypeNumber() const=0;
+
 protected:
   /** Default constructor for class EmpiricalPotential.

src/Potentials/Specifics/ConstantPotential.hpp

@@ -191 +191 @@
   { return bindingmodel; }
 
+  /**
+   * Returns the number of particle types associated with the potential.
+   *
+   * \return number of particle types
+   */
+  unsigned int getParticleTypeNumber() const
+  { return 0; }
+
 private:
   //!> parameter vector with parameters as in enum parameter_enum_t

src/Potentials/Specifics/FourBodyPotential_Improper.hpp

@@ -67 +67 @@
   { return bindingmodel; }
 
+  /**
+   * Returns the number of particle types associated with the potential.
+   *
+   * \return number of particle types
+   */
+  unsigned int getParticleTypeNumber() const
+  { return 4; }
+
 private:
 

src/Potentials/Specifics/FourBodyPotential_Torsion.hpp

@@ -198 +198 @@
   { return bindingmodel; }
 
+  /**
+   * Returns the number of particle types associated with the potential.
+   *
+   * \return number of particle types
+   */
+  unsigned int getParticleTypeNumber() const
+  { return 4; }
+
 protected:
   virtual result_t function_theta(

src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp

@@ -220 +220 @@
   { return bindingmodel; }
 
+  /**
+   * Returns the number of particle types associated with the potential.
+   *
+   * \return number of particle types
+   */
+  unsigned int getParticleTypeNumber() const
+  { return 2; }
+
 private:
   /** This function represents the cutoff \f$ f_C \f$.

src/Potentials/Specifics/PairPotential_Harmonic.hpp

@@ -193 +193 @@
   { return bindingmodel; }
 
+  /**
+   * Returns the number of particle types associated with the potential.
+   *
+   * \return number of particle types
+   */
+  unsigned int getParticleTypeNumber() const
+  { return 2; }
+
 private:
   //!> parameter vector with parameters as in enum parameter_enum_t

src/Potentials/Specifics/PairPotential_LennardJones.hpp

@@ -194 +194 @@
   { return bindingmodel; }
 
+  /**
+   * Returns the number of particle types associated with the potential.
+   *
+   * \return number of particle types
+   */
+  unsigned int getParticleTypeNumber() const
+  { return 2; }
+
 private:
   /** Sets some sensible default parameter values.

src/Potentials/Specifics/PairPotential_Morse.hpp

@@ -195 +195 @@
   { return bindingmodel; }
 
+  /**
+   * Returns the number of particle types associated with the potential.
+   *
+   * \return number of particle types
+   */
+  unsigned int getParticleTypeNumber() const
+  { return 2; }
+
 private:
   //!> parameter vector with parameters as in enum parameter_enum_t

src/Potentials/Specifics/ThreeBodyPotential_Angle.hpp

@@ -195 +195 @@
   { return bindingmodel; }
 
+  /**
+   * Returns the number of particle types associated with the potential.
+   *
+   * \return number of particle types
+   */
+  unsigned int getParticleTypeNumber() const
+  { return 3; }
+
 private:
   result_t