Merge pull request #1596 from peastman/barostatperiodic

Throw an exception if a barostat is used with a non-periodic system

openmmapi/include/openmm/MonteCarloAnisotropicBarostat.h

@@ -191,7 +191,7 @@ public:
      * @returns true if force uses PBC and false otherwise
      */
     bool usesPeriodicBoundaryConditions() const {
-        return true;
+        return false;
     }
 protected:
     ForceImpl* createImpl() const;

openmmapi/include/openmm/MonteCarloBarostat.h

@@ -147,7 +147,7 @@ public:
      * @returns true if force uses PBC and false otherwise
      */
     bool usesPeriodicBoundaryConditions() const {
-        return true;
+        return false;
     }
 protected:
     ForceImpl* createImpl() const;

openmmapi/include/openmm/MonteCarloMembraneBarostat.h

@@ -244,7 +244,7 @@ public:
      * @returns true if force uses PBC and false otherwise
      */
     bool usesPeriodicBoundaryConditions() const {
-        return true;
+        return false;
     }
 protected:
     ForceImpl* createImpl() const;

openmmapi/src/MonteCarloAnisotropicBarostatImpl.cpp

@@ -34,6 +34,7 @@
 #include "openmm/internal/OSRngSeed.h"
 #include "openmm/Context.h"
 #include "openmm/kernels.h"
+#include "openmm/OpenMMException.h"
 #include <cmath>
 #include <vector>
 #include <algorithm>
@@ -51,6 +52,8 @@ MonteCarloAnisotropicBarostatImpl::MonteCarloAnisotropicBarostatImpl(const Monte
 }
 
 void MonteCarloAnisotropicBarostatImpl::initialize(ContextImpl& context) {
+    if (!context.getSystem().usesPeriodicBoundaryConditions())
+        throw OpenMMException("A barostat cannot be used with a non-periodic system");
     kernel = context.getPlatform().createKernel(ApplyMonteCarloBarostatKernel::Name(), context);
     kernel.getAs<ApplyMonteCarloBarostatKernel>().initialize(context.getSystem(), owner);
     Vec3 box[3];

openmmapi/src/MonteCarloBarostatImpl.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 Stanford University and the Authors.           *
+ * Portions copyright (c) 2010-2016 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -34,6 +34,7 @@
 #include "openmm/internal/OSRngSeed.h"
 #include "openmm/Context.h"
 #include "openmm/kernels.h"
+#include "openmm/OpenMMException.h"
 #include <cmath>
 #include <vector>
 #include <algorithm>
@@ -51,6 +52,8 @@ MonteCarloBarostatImpl::MonteCarloBarostatImpl(const MonteCarloBarostat& owner)
 }
 
 void MonteCarloBarostatImpl::initialize(ContextImpl& context) {
+    if (!context.getSystem().usesPeriodicBoundaryConditions())
+        throw OpenMMException("A barostat cannot be used with a non-periodic system");
     kernel = context.getPlatform().createKernel(ApplyMonteCarloBarostatKernel::Name(), context);
     kernel.getAs<ApplyMonteCarloBarostatKernel>().initialize(context.getSystem(), owner);
     Vec3 box[3];

openmmapi/src/MonteCarloMembraneBarostatImpl.cpp

@@ -34,6 +34,7 @@
 #include "openmm/internal/OSRngSeed.h"
 #include "openmm/Context.h"
 #include "openmm/kernels.h"
+#include "openmm/OpenMMException.h"
 #include <cmath>
 #include <vector>
 #include <algorithm>
@@ -51,6 +52,8 @@ MonteCarloMembraneBarostatImpl::MonteCarloMembraneBarostatImpl(const MonteCarloM
 }
 
 void MonteCarloMembraneBarostatImpl::initialize(ContextImpl& context) {
+    if (!context.getSystem().usesPeriodicBoundaryConditions())
+        throw OpenMMException("A barostat cannot be used with a non-periodic system");
     kernel = context.getPlatform().createKernel(ApplyMonteCarloBarostatKernel::Name(), context);
     kernel.getAs<ApplyMonteCarloBarostatKernel>().initialize(context.getSystem(), owner);
     Vec3 box[3];

platforms/reference/tests/TestReferenceMonteCarloMembraneBarostat.cpp

@@ -37,6 +37,7 @@
 #include "openmm/MonteCarloMembraneBarostat.h"
 #include "openmm/Context.h"
 #include "ReferencePlatform.h"
+#include "openmm/HarmonicBondForce.h"
 #include "openmm/NonbondedForce.h"
 #include "openmm/System.h"
 #include "openmm/LangevinIntegrator.h"
@@ -76,8 +77,9 @@ void testIdealGas(MonteCarloMembraneBarostat::XYMode xymode, MonteCarloMembraneB
     }
     MonteCarloMembraneBarostat* barostat = new MonteCarloMembraneBarostat(pressure, tension, temp[0], xymode, zmode, frequency);
     system.addForce(barostat);
-    ASSERT(barostat->usesPeriodicBoundaryConditions());
-    ASSERT(system.usesPeriodicBoundaryConditions());
+    HarmonicBondForce* bonds = new HarmonicBondForce();
+    bonds->setUsesPeriodicBoundaryConditions(true);
+    system.addForce(bonds); // So it won't complain the system is non-periodic.
 
     // Test it for three different temperatures.
 
@@ -134,8 +136,6 @@ void testRandomSeed() {
     system.addForce(forceField);
     MonteCarloMembraneBarostat* barostat = new MonteCarloMembraneBarostat(pressure, tension, temp, MonteCarloMembraneBarostat::XYAnisotropic, MonteCarloMembraneBarostat::ZFree, 1);
     system.addForce(barostat);
-    ASSERT(barostat->usesPeriodicBoundaryConditions());
-    ASSERT(system.usesPeriodicBoundaryConditions());
     vector<Vec3> positions(numParticles);
     vector<Vec3> velocities(numParticles);
     for (int i = 0; i < numParticles; ++i) {

tests/TestMonteCarloAnisotropicBarostat.h

@@ -31,6 +31,7 @@
 
 #include "openmm/internal/AssertionUtilities.h"
 #include "openmm/CustomExternalForce.h"
+#include "openmm/HarmonicBondForce.h"
 #include "openmm/MonteCarloBarostat.h"
 #include "openmm/MonteCarloAnisotropicBarostat.h"
 #include "openmm/Context.h"
@@ -69,8 +70,9 @@ void testIdealGas() {
     }
     MonteCarloAnisotropicBarostat* barostat = new MonteCarloAnisotropicBarostat(Vec3(pressure, pressure, pressure), temp[0], true, true, true, frequency);
     system.addForce(barostat);
-    ASSERT(barostat->usesPeriodicBoundaryConditions());
-    ASSERT(system.usesPeriodicBoundaryConditions());
+    HarmonicBondForce* bonds = new HarmonicBondForce();
+    bonds->setUsesPeriodicBoundaryConditions(true);
+    system.addForce(bonds); // So it won't complain the system is non-periodic.
     
     // Test it for three different temperatures.
     
@@ -129,8 +131,9 @@ void testIdealGasAxis(int axis) {
     }
     MonteCarloAnisotropicBarostat* barostat = new MonteCarloAnisotropicBarostat(Vec3(pressure, pressure, pressure), temp[0], scaleX, scaleY, scaleZ, frequency);
     system.addForce(barostat);
-    ASSERT(barostat->usesPeriodicBoundaryConditions());
-    ASSERT(system.usesPeriodicBoundaryConditions());
+    HarmonicBondForce* bonds = new HarmonicBondForce();
+    bonds->setUsesPeriodicBoundaryConditions(true);
+    system.addForce(bonds); // So it won't complain the system is non-periodic.
     
     // Test it for three different temperatures.
     
@@ -187,8 +190,6 @@ void testRandomSeed() {
     system.addForce(forceField);
     MonteCarloAnisotropicBarostat* barostat = new MonteCarloAnisotropicBarostat(Vec3(pressure, pressure, pressure), temp, true, true, true, 1);
     system.addForce(barostat);
-    ASSERT(barostat->usesPeriodicBoundaryConditions());
-    ASSERT(system.usesPeriodicBoundaryConditions());
     vector<Vec3> positions(numParticles);
     vector<Vec3> velocities(numParticles);
     for (int i = 0; i < numParticles; ++i) {
@@ -262,6 +263,9 @@ void testTriclinic() {
     }
     MonteCarloAnisotropicBarostat* barostat = new MonteCarloAnisotropicBarostat(Vec3(pressure, pressure, pressure), temperature, true, true, true, frequency);
     system.addForce(barostat);
+    HarmonicBondForce* bonds = new HarmonicBondForce();
+    bonds->setUsesPeriodicBoundaryConditions(true);
+    system.addForce(bonds); // So it won't complain the system is non-periodic.
 
     // Run a simulation
 

tests/TestMonteCarloBarostat.h

@@ -32,6 +32,7 @@
 #include "openmm/internal/AssertionUtilities.h"
 #include "openmm/MonteCarloBarostat.h"
 #include "openmm/Context.h"
+#include "openmm/HarmonicBondForce.h"
 #include "openmm/NonbondedForce.h"
 #include "openmm/System.h"
 #include "openmm/LangevinIntegrator.h"
@@ -105,8 +106,9 @@ void testIdealGas() {
     }
     MonteCarloBarostat* barostat = new MonteCarloBarostat(pressure, temp[0], frequency);
     system.addForce(barostat);
-    ASSERT(barostat->usesPeriodicBoundaryConditions());
-    ASSERT(system.usesPeriodicBoundaryConditions());
+    HarmonicBondForce* bonds = new HarmonicBondForce();
+    bonds->setUsesPeriodicBoundaryConditions(true);
+    system.addForce(bonds); // So it won't complain the system is non-periodic.
 
     // Test it for three different temperatures.
 
@@ -153,8 +155,6 @@ void testRandomSeed() {
     system.addForce(forceField);
     MonteCarloBarostat* barostat = new MonteCarloBarostat(pressure, temp, 1);
     system.addForce(barostat);
-    ASSERT(barostat->usesPeriodicBoundaryConditions());
-    ASSERT(system.usesPeriodicBoundaryConditions());
     vector<Vec3> positions(numParticles);
     vector<Vec3> velocities(numParticles);
     for (int i = 0; i < numParticles; ++i) {