Added lots of checks for invalid parameter values (#3286)

* Added lots of checks for invalid parameter values

* Fixed test failures

* More checks for incorrect parameters

* Fixed test failures

plugins/drude/openmmapi/src/DrudeLangevinIntegrator.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) 2008-2015 Stanford University and the Authors.      *
+ * Portions copyright (c) 2008-2021 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -74,6 +74,24 @@ void DrudeLangevinIntegrator::initialize(ContextImpl& contextRef) {
     kernel.getAs<IntegrateDrudeLangevinStepKernel>().initialize(contextRef.getSystem(), *this, *force);
 }
 
+void DrudeLangevinIntegrator::setTemperature(double temp) {
+    if (temp < 0)
+        throw OpenMMException("Temperature cannot be negative");
+    temperature = temp;
+}
+
+void DrudeLangevinIntegrator::setFriction(double coeff) {
+    if (coeff < 0)
+        throw OpenMMException("Friction cannot be negative");
+    friction = coeff;
+}
+
+void DrudeLangevinIntegrator::setDrudeFriction(double coeff) {
+    if (coeff < 0)
+        throw OpenMMException("Friction cannot be negative");
+    drudeFriction = coeff;
+}
+
 void DrudeLangevinIntegrator::cleanup() {
     kernel = Kernel();
 }

plugins/drude/openmmapi/src/DrudeSCFIntegrator.cpp

@@ -70,6 +70,12 @@ void DrudeSCFIntegrator::initialize(ContextImpl& contextRef) {
     kernel.getAs<IntegrateDrudeSCFStepKernel>().initialize(contextRef.getSystem(), *this, *force);
 }
 
+void DrudeSCFIntegrator::setMinimizationErrorTolerance(double tol) {
+    if (tol <= 0)
+        throw OpenMMException("Minimization error tolerance must be positive");
+    tolerance = tol;
+}
+
 void DrudeSCFIntegrator::cleanup() {
     kernel = Kernel();
 }

plugins/rpmd/openmmapi/include/openmm/RPMDMonteCarloBarostat.h

@@ -9,7 +9,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2010-2015 Stanford University and the Authors.      *
+ * Portions copyright (c) 2010-2021 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -76,9 +76,7 @@ public:
      *
      * @param pressure   the default pressure acting on the system, measured in bar.
      */
-    void setDefaultPressure(double pressure) {
-        defaultPressure = pressure;
-    }
+    void setDefaultPressure(double pressure);
     /**
      * Get the frequency (in time steps) at which Monte Carlo pressure changes should be attempted.  If this is set to
      * 0, the barostat is disabled.
@@ -90,9 +88,7 @@ public:
      * Set the frequency (in time steps) at which Monte Carlo pressure changes should be attempted.  If this is set to
      * 0, the barostat is disabled.
      */
-    void setFrequency(int freq) {
-        frequency = freq;
-    }
+    void setFrequency(int freq);
     /**
      * Get the random number seed.  See setRandomNumberSeed() for details.
      */

plugins/rpmd/openmmapi/src/RPMDMonteCarloBarostat.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) 2010-2015 Stanford University and the Authors.      *
+ * Portions copyright (c) 2010-2021 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -34,11 +34,24 @@
 
 using namespace OpenMM;
 
-RPMDMonteCarloBarostat::RPMDMonteCarloBarostat(double defaultPressure, int frequency) :
-        defaultPressure(defaultPressure), frequency(frequency) {
+RPMDMonteCarloBarostat::RPMDMonteCarloBarostat(double defaultPressure, int frequency) {
+    setDefaultPressure(defaultPressure);
+    setFrequency(frequency);
     setRandomNumberSeed(0);
 }
 
+void RPMDMonteCarloBarostat::setDefaultPressure(double pressure) {
+    if (pressure < 0)
+        throw OpenMMException("Pressure cannot be negative");
+    defaultPressure = pressure;
+}
+
+void RPMDMonteCarloBarostat::setFrequency(int freq) {
+    if (freq <= 0)
+        throw OpenMMException("Frequency must be positive");
+    frequency = freq;
+}
+
 ForceImpl* RPMDMonteCarloBarostat::createImpl() const {
     return new RPMDMonteCarloBarostatImpl(*this);
 }

tests/TestNoseHooverIntegrator.h

@@ -351,7 +351,7 @@ int makeDimerBox(System& system, std::vector<Vec3>& positions, bool constrain=tr
         int particle2 = system.addParticle(mass);
         forceField->addParticle(0.0, 0.1, 1.0);
         forceField->addParticle(0.0, 0.1, 1.0);
-        forceField->addException(particle1, particle2, 0, 0, 0);
+        forceField->addException(particle1, particle2, 0, 1, 0);
         bondForce->addBond(particle1, particle2, bondLength, bondForceConstant);
         numDOF += 6;
         if (constrain) {