Added global parameters to Python wrapper (#29)

openmm · Apr 11, 2021 · 6472507 · 6472507
1 parent 51615eb
commit 6472507
Showing 1 changed file with 6 additions and 0 deletions.
diff --git a/python/openmmtorch.i b/python/openmmtorch.i
@@ -33,6 +33,12 @@ public:
     const std::string& getFile() const;
     void setUsesPeriodicBoundaryConditions(bool periodic);
     bool usesPeriodicBoundaryConditions() const;
+    int getNumGlobalParameters() const;
+    int addGlobalParameter(const std::string& name, double defaultValue);
+    const std::string& getGlobalParameterName(int index) const;
+    void setGlobalParameterName(int index, const std::string& name);
+    double getGlobalParameterDefaultValue(int index) const;
+    void setGlobalParameterDefaultValue(int index, double defaultValue);
 
     /*
      * Add methods for casting a Force to a TorchForce.