Python interface for parameter derivatives

openmm · May 15, 2024 · 0fc454b · 0fc454b
1 parent f751c65
commit 0fc454b
Showing 1 changed file with 3 additions and 0 deletions.
diff --git 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<std::string, std::string>& getProperties() const;