Merge pull request #762 from swails/is_periodic

Implements `usesPeriodicBoundaryConditions` on `Force`s and `System`

openmmapi/include/openmm/AndersenThermostat.h

@@ -117,6 +117,15 @@ public:
     void setRandomNumberSeed(int seed) {
         randomNumberSeed = seed;
     }
+    /**
+     * Returns whether or not this force makes use of periodic boundary
+     * conditions.
+     *
+     * @returns true if force uses PBC and false otherwise
+     */
+    bool usesPeriodicBoundaryConditions() const {
+        return false;
+    }
 protected:
     ForceImpl* createImpl() const;
 private:

openmmapi/include/openmm/CMAPTorsionForce.h

@@ -148,6 +148,15 @@ public:
      * @param b4    the index of the fourth particle forming the second torsion
      */
     void setTorsionParameters(int index, int map, int a1, int a2, int a3, int a4, int b1, int b2, int b3, int b4);
+    /**
+     * Returns whether or not this force makes use of periodic boundary
+     * conditions.
+     *
+     * @returns false
+     */
+    bool usesPeriodicBoundaryConditions() const {
+        return false;
+    }
 protected:
     ForceImpl* createImpl() const;
 private:

openmmapi/include/openmm/CMMotionRemover.h

@@ -61,6 +61,15 @@ public:
     void setFrequency(int freq) {
         frequency = freq;
     }
+    /**
+     * Returns whether or not this force makes use of periodic boundary
+     * conditions.
+     *
+     * @returns true if force uses PBC and false otherwise
+     */
+    bool usesPeriodicBoundaryConditions() const {
+        return false;
+    }
 protected:
     ForceImpl* createImpl() const;
 private:

openmmapi/include/openmm/CustomAngleForce.h

@@ -202,6 +202,15 @@ public:
      * the Context.  The set of particles involved in a angle cannot be changed, nor can new angles be added.
      */
     void updateParametersInContext(Context& context);
+    /**
+     * Returns whether or not this force makes use of periodic boundary
+     * conditions.
+     *
+     * @returns false
+     */
+    bool usesPeriodicBoundaryConditions() const {
+        return false;
+    }
 protected:
     ForceImpl* createImpl() const;
 private:

openmmapi/include/openmm/CustomBondForce.h

@@ -199,6 +199,15 @@ public:
      * the Context.  The set of particles involved in a bond cannot be changed, nor can new bonds be added.
      */
     void updateParametersInContext(Context& context);
+    /**
+     * Returns whether or not this force makes use of periodic boundary
+     * conditions.
+     *
+     * @returns false
+     */
+    bool usesPeriodicBoundaryConditions() const {
+        return false;
+    }
 protected:
     ForceImpl* createImpl() const;
 private:

openmmapi/include/openmm/CustomCompoundBondForce.h

@@ -297,6 +297,15 @@ public:
      * the Context.  The set of particles involved in a bond cannot be changed, nor can new bonds be added.
      */
     void updateParametersInContext(Context& context);
+    /**
+     * Returns whether or not this force makes use of periodic boundary
+     * conditions.
+     *
+     * @returns false
+     */
+    bool usesPeriodicBoundaryConditions() const {
+        return false;
+    }
 protected:
     ForceImpl* createImpl() const;
 private:

openmmapi/include/openmm/CustomExternalForce.h

@@ -199,6 +199,15 @@ public:
      * the Context.  Also, this method cannot be used to add new particles, only to change the parameters of existing ones.
      */
     void updateParametersInContext(Context& context);
+    /**
+     * Returns whether or not this force makes use of periodic boundary
+     * conditions.
+     *
+     * @returns false
+     */
+    bool usesPeriodicBoundaryConditions() const {
+        return false;
+    }
 protected:
     ForceImpl* createImpl() const;
 private:

openmmapi/include/openmm/CustomGBForce.h

@@ -523,6 +523,15 @@ public:
      * the Context.  Also, this method cannot be used to add new particles, only to change the parameters of existing ones.
      */
     void updateParametersInContext(Context& context);
+    /**
+     * Returns whether or not this force makes use of periodic boundary
+     * conditions.
+     *
+     * @returns true if force uses PBC and false otherwise
+     */
+    bool usesPeriodicBoundaryConditions() const {
+        return nonbondedMethod == CustomGBForce::CutoffPeriodic;
+    }
 protected:
     ForceImpl* createImpl() const;
 private:

openmmapi/include/openmm/CustomHbondForce.h

@@ -443,6 +443,15 @@ public:
      * new donors or acceptors be added.
      */
     void updateParametersInContext(Context& context);
+    /**
+     * Returns whether or not this force makes use of periodic boundary
+     * conditions.
+     *
+     * @returns true if force uses PBC and false otherwise
+     */
+    bool usesPeriodicBoundaryConditions() const {
+        return nonbondedMethod == CustomHbondForce::CutoffPeriodic;
+    }
 protected:
     ForceImpl* createImpl() const;
 private:

openmmapi/include/openmm/CustomManyParticleForce.h

@@ -461,6 +461,15 @@ public:
      * the parameters of existing ones.
      */
     void updateParametersInContext(Context& context);
+    /**
+     * Returns whether or not this force makes use of periodic boundary
+     * conditions.
+     *
+     * @returns true if force uses PBC and false otherwise
+     */
+    bool usesPeriodicBoundaryConditions() const {
+        return nonbondedMethod == CustomManyParticleForce::CutoffPeriodic;
+    }
 protected:
     ForceImpl* createImpl() const;
 private:

openmmapi/include/openmm/CustomNonbondedForce.h

@@ -464,6 +464,15 @@ public:
      * the parameters of existing ones.
      */
     void updateParametersInContext(Context& context);
+    /**
+     * Returns whether or not this force makes use of periodic boundary
+     * conditions.
+     *
+     * @returns true if force uses PBC and false otherwise
+     */
+    bool usesPeriodicBoundaryConditions() const {
+        return nonbondedMethod == CustomNonbondedForce::CutoffPeriodic;
+    }
 protected:
     ForceImpl* createImpl() const;
 private:

openmmapi/include/openmm/CustomTorsionForce.h

@@ -205,6 +205,15 @@ public:
      * the Context.  The set of particles involved in a torsion cannot be changed, nor can new torsions be added.
      */
     void updateParametersInContext(Context& context);
+    /**
+     * Returns whether or not this force makes use of periodic boundary
+     * conditions.
+     *
+     * @returns true if force uses PBC and false otherwise
+     */
+    bool usesPeriodicBoundaryConditions() const {
+        return false;
+    }
 protected:
     ForceImpl* createImpl() const;
 private:

openmmapi/include/openmm/Force.h

@@ -78,6 +78,14 @@ public:
      * @param group    the group index.  Legal values are between 0 and 31 (inclusive).
      */
     void setForceGroup(int group);
+    /**
+     * Returns whether or not this force makes use of periodic boundary
+     * conditions. This method should be overridden for all Force subclasses, or
+     * a OpenMM::OpenMMException will be thrown
+     *
+     * @return true if Force uses periodic boundaries or false if it does not
+     */
+    virtual bool usesPeriodicBoundaryConditions() const;
 protected:
     friend class ContextImpl;
     /**

openmmapi/include/openmm/GBSAOBCForce.h

@@ -184,6 +184,15 @@ public:
      * change the parameters of existing ones.
      */
     void updateParametersInContext(Context& context);
+    /**
+     * Returns whether or not this force makes use of periodic boundary
+     * conditions.
+     *
+     * @returns true if force uses PBC and false otherwise
+     */
+    bool usesPeriodicBoundaryConditions() const {
+        return nonbondedMethod == GBSAOBCForce::CutoffPeriodic;
+    }
 protected:
     ForceImpl* createImpl() const;
 private:

openmmapi/include/openmm/GBVIForce.h

@@ -229,6 +229,15 @@ public:
      * Set the upper limit used in the quintic spline scaling method, measured in nm (~5.0)
      */
     void setQuinticUpperBornRadiusLimit(double quinticUpperBornRadiusLimit);
+    /**
+     * Returns whether or not this force makes use of periodic boundary
+     * conditions.
+     *
+     * @returns true if force uses PBC and false otherwise
+     */
+    bool usesPeriodicBoundaryConditions() const {
+        return nonbondedMethod == GBVIForce::CutoffPeriodic;
+    }
 protected:
     ForceImpl* createImpl() const;
 private:

openmmapi/include/openmm/HarmonicAngleForce.h

@@ -102,6 +102,15 @@ public:
      * in a angle cannot be changed, nor can new angles be added.
      */
     void updateParametersInContext(Context& context);
+    /**
+     * Returns whether or not this force makes use of periodic boundary
+     * conditions.
+     *
+     * @returns true if force uses PBC and false otherwise
+     */
+    bool usesPeriodicBoundaryConditions() const {
+        return false;
+    }
 protected:
     ForceImpl* createImpl() const;
 private:

openmmapi/include/openmm/HarmonicBondForce.h

@@ -99,6 +99,15 @@ public:
      * in a bond cannot be changed, nor can new bonds be added.
      */
     void updateParametersInContext(Context& context);
+    /**
+     * Returns whether or not this force makes use of periodic boundary
+     * conditions.
+     *
+     * @returns true if force uses PBC and false otherwise
+     */
+    bool usesPeriodicBoundaryConditions() const {
+        return false;
+    }
 protected:
     ForceImpl* createImpl() const;
 private:

openmmapi/include/openmm/MonteCarloAnisotropicBarostat.h

@@ -171,6 +171,15 @@ public:
     void setRandomNumberSeed(int seed) {
         randomNumberSeed = seed;
     }
+    /**
+     * Returns whether or not this force makes use of periodic boundary
+     * conditions.
+     *
+     * @returns true if force uses PBC and false otherwise
+     */
+    bool usesPeriodicBoundaryConditions() const {
+        return true;
+    }
 protected:
     ForceImpl* createImpl() const;
 private:

openmmapi/include/openmm/MonteCarloBarostat.h

@@ -127,6 +127,15 @@ public:
     void setRandomNumberSeed(int seed) {
         randomNumberSeed = seed;
     }
+    /**
+     * Returns whether or not this force makes use of periodic boundary
+     * conditions.
+     *
+     * @returns true if force uses PBC and false otherwise
+     */
+    bool usesPeriodicBoundaryConditions() const {
+        return true;
+    }
 protected:
     ForceImpl* createImpl() const;
 private:

openmmapi/include/openmm/MonteCarloMembraneBarostat.h

@@ -224,6 +224,15 @@ public:
     void setRandomNumberSeed(int seed) {
         randomNumberSeed = seed;
     }
+    /**
+     * Returns whether or not this force makes use of periodic boundary
+     * conditions.
+     *
+     * @returns true if force uses PBC and false otherwise
+     */
+    bool usesPeriodicBoundaryConditions() const {
+        return true;
+    }
 protected:
     ForceImpl* createImpl() const;
 private: