diff --git a/python/openmmtorch.i b/python/openmmtorch.i index 05988e3..558ce0f 100644 --- a/python/openmmtorch.i +++ b/python/openmmtorch.i @@ -69,11 +69,14 @@ public: void setOutputsForces(bool); bool getOutputsForces() const; int getNumGlobalParameters() const; + int getNumEnergyParameterDerivatives() 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); + void addEnergyParameterDerivative(const std::string& name); + const std::string& getEnergyParameterDerivativeName(int index) const; void setProperty(const std::string& name, const std::string& value); const std::map& getProperties() const;