Added Integrator::stateChanged()

openmmapi/include/openmm/Integrator.h

@@ -32,6 +32,7 @@
  * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
  * -------------------------------------------------------------------------- */
 
+#include "State.h"
 #include "Vec3.h"
 #include <map>
 #include <vector>
@@ -102,6 +103,17 @@ protected:
      * Get the names of all Kernels used by this Integrator.
      */
     virtual std::vector<std::string> getKernelNames() = 0;
+    /**
+     * This will be called by the Context when the user modifies aspects of the context state, such
+     * as positions, velocities, or parameters.  This gives the Integrator a chance to discard cached
+     * information.  This is <i>only</i> called when the user modifies information using methods of the Context
+     * object.  It is <i>not</i> called when a ForceImpl object modifies state information in its updateContextState()
+     * method (unless the ForceImpl calls a Context method to perform the modification).
+     * 
+     * @param changed     this specifies what aspect of the Context was changed
+     */
+    virtual void stateChanged(State::DataType changed) {
+    }
 private:
     double stepSize, constraintTol;
 };

openmmapi/src/ContextImpl.cpp

@@ -36,6 +36,7 @@
 #include "openmm/kernels.h"
 #include "openmm/internal/ForceImpl.h"
 #include "openmm/internal/ContextImpl.h"
+#include "openmm/State.h"
 #include <map>
 #include <utility>
 #include <vector>
@@ -104,6 +105,7 @@ void ContextImpl::getPositions(std::vector<Vec3>& positions) {
 
 void ContextImpl::setPositions(const std::vector<Vec3>& positions) {
     dynamic_cast<UpdateStateDataKernel&>(updateStateDataKernel.getImpl()).setPositions(*this, positions);
+    integrator.stateChanged(State::Positions);
 }
 
 void ContextImpl::getVelocities(std::vector<Vec3>& velocities) {
@@ -112,6 +114,7 @@ void ContextImpl::getVelocities(std::vector<Vec3>& velocities) {
 
 void ContextImpl::setVelocities(const std::vector<Vec3>& velocities) {
     dynamic_cast<UpdateStateDataKernel&>(updateStateDataKernel.getImpl()).setVelocities(*this, velocities);
+    integrator.stateChanged(State::Velocities);
 }
 
 void ContextImpl::getForces(std::vector<Vec3>& forces) {
@@ -128,6 +131,7 @@ void ContextImpl::setParameter(std::string name, double value) {
     if (parameters.find(name) == parameters.end())
         throw OpenMMException("Called setParameter() with invalid parameter name");
     parameters[name] = value;
+    integrator.stateChanged(State::Parameters);
 }
 
 void ContextImpl::getPeriodicBoxVectors(Vec3& a, Vec3& b, Vec3& c) {