Merge pull request #1603 from peastman/unknownglobal

CustomIntegrator checks for writing to an unknown variable

openmmapi/src/CustomIntegrator.cpp

@@ -6,7 +6,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2011-2014 Stanford University and the Authors.      *
+ * Portions copyright (c) 2011-2016 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -63,6 +63,15 @@ void CustomIntegrator::initialize(ContextImpl& contextRef) {
         if (contextRef.getParameters().find(name) != contextRef.getParameters().end())
             throw OpenMMException("The Integrator defines a variable with the same name as a Context parameter: "+name);
     }
+    set<std::string> globalTargets;
+    globalTargets.insert(globalNames.begin(), globalNames.end());
+    globalTargets.insert("dt");
+    for (map<string, double>::const_iterator iter = contextRef.getParameters().begin(); iter != contextRef.getParameters().end(); ++iter)
+        globalTargets.insert(iter->first);
+    for (int i = 0; i < computations.size(); i++) {
+        if (computations[i].type == ComputeGlobal && globalTargets.find(computations[i].variable) == globalTargets.end())
+            throw OpenMMException("Unknown global variable: "+computations[i].variable);
+    }
     context = &contextRef;
     owner = &contextRef.getOwner();
     kernel = context->getPlatform().createKernel(IntegrateCustomStepKernel::Name(), contextRef);