Forces cleared at start and after updating parameters in context (#14)

Author: Charlles Abreu

openmmcppforces/include/CompositeRMSDForce.h

@@ -8,7 +8,7 @@
  *  A plugin for distributing platform-agnostic OpenMM Forces                 *
  *                                                                            *
  *  Copyright (c) 2024 Charlles Abreu                                         *
- *  https://github.com/RedesignScience/openmm-cpp-forces                      *
+  *  https://github.com/RedesignScience/openmm-cpp-forces                      *
  * -------------------------------------------------------------------------- */
 
 #include "internal/windowsExportOpenMMCPPForces.h"

openmmcppforces/include/internal/CompositeRMSDForceImpl.h

@@ -8,7 +8,7 @@
  *  A plugin for distributing platform-agnostic OpenMM Forces                 *
  *                                                                            *
  *  Copyright (c) 2024 Charlles Abreu                                         *
-*  https://github.com/RedesignScience/openmm-cpp-forces                      *
+ *  https://github.com/RedesignScience/openmm-cpp-forces                      *
  * -------------------------------------------------------------------------- */
 
 #include "CompositeRMSDForce.h"
@@ -28,7 +28,8 @@ namespace OpenMMCPPForces {
 
 class CompositeRMSDForceImpl : public CustomCPPForceImpl {
 public:
-    CompositeRMSDForceImpl(const CompositeRMSDForce& owner) : CustomCPPForceImpl(owner), owner(owner) {}
+    CompositeRMSDForceImpl(const CompositeRMSDForce& owner) :
+      CustomCPPForceImpl(owner), owner(owner), resetForces(true) {}
     void initialize(ContextImpl& context);
     double computeForce(ContextImpl& context, const vector<Vec3>& positions, vector<Vec3>& forces);
     const CompositeRMSDForce& getOwner() const {
@@ -40,7 +41,8 @@ class CompositeRMSDForceImpl : public CustomCPPForceImpl {
     const CompositeRMSDForce& owner;
     vector<vector<int>> groups;
     vector<Vec3> referencePos;
-    double sumRefPosSquared;
+    double sumRefPosSq;
+    bool resetForces;
 };
 
 } // namespace OpenMMCPPForces

openmmcppforces/src/CompositeRMSDForce.cpp

@@ -5,7 +5,7 @@
  *  A plugin for distributing platform-agnostic OpenMM Forces                 *
  *                                                                            *
  *  Copyright (c) 2024 Charlles Abreu                                         *
-*  https://github.com/RedesignScience/openmm-cpp-forces                      *
+ *  https://github.com/RedesignScience/openmm-cpp-forces                      *
  * -------------------------------------------------------------------------- */
 
 #include "CompositeRMSDForce.h"

openmmcppforces/src/CompositeRMSDForceImpl.cpp

@@ -5,7 +5,7 @@
  *  A plugin for distributing platform-agnostic OpenMM Forces                 *
  *                                                                            *
  *  Copyright (c) 2024 Charlles Abreu                                         *
-*  https://github.com/RedesignScience/openmm-cpp-forces                      *
+ *  https://github.com/RedesignScience/openmm-cpp-forces                      *
  * -------------------------------------------------------------------------- */
 
 #include "internal/CompositeRMSDForceImpl.h"
@@ -70,9 +70,11 @@ void CompositeRMSDForceImpl::updateParameters(int systemSize) {
             referencePos.push_back(positions[i] - center);
     }
 
-    sumRefPosSquared = 0.0;
+    sumRefPosSq = 0.0;
     for (auto& p : referencePos)
-        sumRefPosSquared += p.dot(p);
+        sumRefPosSq += p.dot(p);
+
+    resetForces = true;
 }
 
 void CompositeRMSDForceImpl::initialize(ContextImpl& context) {
@@ -138,7 +140,7 @@ double CompositeRMSDForceImpl::computeForce(ContextImpl& context, const vector<V
 
     // Compute the RMSD.
 
-    double sum = sumRefPosSquared;
+    double sum = sumRefPosSq;
     for (auto& p : centeredPos)
         sum += p.dot(p);
 
@@ -166,6 +168,11 @@ double CompositeRMSDForceImpl::computeForce(ContextImpl& context, const vector<V
 
     // Rotate the reference positions and compute the forces.
 
+    if (resetForces) {
+        fill(forces.begin(), forces.end(), Vec3(0, 0, 0));
+        resetForces = false;
+    }
+
     index = 0;
     for (auto& group : groups) {
         double scale = 1.0 / (rmsd*group.size());

serialization/include/CompositeRMSDForceProxy.h

@@ -8,7 +8,7 @@
  *  A plugin for distributing platform-agnostic OpenMM Forces                 *
  *                                                                            *
  *  Copyright (c) 2024 Charlles Abreu                                         *
-*  https://github.com/RedesignScience/openmm-cpp-forces                      *
+ *  https://github.com/RedesignScience/openmm-cpp-forces                      *
  * -------------------------------------------------------------------------- */
 
 #include "internal/windowsExportOpenMMCPPForces.h"

serialization/src/OpenMMCPPForcesSerializationProxyRegistration.cpp

@@ -5,7 +5,7 @@
  *  A plugin for distributing platform-agnostic OpenMM Forces                 *
  *                                                                            *
  *  Copyright (c) 2024 Charlles Abreu                                         *
-*  https://github.com/RedesignScience/openmm-cpp-forces                      *
+ *  https://github.com/RedesignScience/openmm-cpp-forces                      *
  * -------------------------------------------------------------------------- */
 
 #ifdef WIN32

serialization/tests/TestSerializeCompositeRMSDForce.cpp

@@ -5,7 +5,7 @@
  *  A plugin for distributing platform-agnostic OpenMM Forces                 *
  *                                                                            *
  *  Copyright (c) 2024 Charlles Abreu                                         *
-*  https://github.com/RedesignScience/openmm-cpp-forces                      *
+ *  https://github.com/RedesignScience/openmm-cpp-forces                      *
  * -------------------------------------------------------------------------- */
 
 #include "CompositeRMSDForce.h"

tests/TestCompositeRMSDForce.cpp

@@ -5,7 +5,7 @@
  *  A plugin for distributing platform-agnostic OpenMM Forces                 *
  *                                                                            *
  *  Copyright (c) 2024 Charlles Abreu                                         *
-*  https://github.com/RedesignScience/openmm-cpp-forces                      *
+ *  https://github.com/RedesignScience/openmm-cpp-forces                      *
  * -------------------------------------------------------------------------- */
 
 #include "CompositeRMSDForce.h"