Using a const Vec3& instead of three doubles for the AnisotropicBarostat API. ...

Using a const Vec3& instead of three doubles for the AnisotropicBarostat API.  Still figuring out SWIG issues.

openmmapi/include/openmm/MonteCarloBarostat.h

@@ -33,6 +33,7 @@
  * -------------------------------------------------------------------------- */
 
 #include "Force.h"
+#include "Vec3.h"
 #include <string>
 #include "internal/windowsExport.h"
 
@@ -175,39 +176,21 @@ public:
     /**
      * Create a MonteCarloAnisotropicBarostat.
      *
-     * @param defaultPressureX  The default pressure acting on the X-axis (in bar)
-     * @param defaultPressureY  The default pressure acting on the Y-axis (in bar)
-     * @param defaultPressureZ  The default pressure acting on the Z-axis (in bar)
+     * @param defaultPressure   The default pressure acting on each axis (in bar)
      * @param temperature       the temperature at which the system is being maintained (in Kelvin)
      * @param frequency         the frequency at which Monte Carlo pressure changes should be attempted (in time steps)
      * @param scaleX            on/off switch for whether to scale the X axis
      * @param scaleY            on/off switch for whether to scale the Y axis
      * @param scaleZ            on/off switch for whether to scale the Z axis
      */
-    MonteCarloAnisotropicBarostat(double defaultPressureX, double defaultPressureY, double defaultPressureZ, double temperature, int frequency = 25, bool scaleX = 1, bool scaleY = 1, bool scaleZ = 1);
+    MonteCarloAnisotropicBarostat(const Vec3& defaultPressure, double temperature, int frequency = 25, bool scaleX = 1, bool scaleY = 1, bool scaleZ = 1);
     /**
-     * Get the default pressure acting on the X-axis (in bar).
+     * Get the default pressure (in bar).
      *
      * @return the default pressure acting on the system, measured in bar.
      */
-    double getDefaultPressureX() const {
-        return defaultPressureX;
-    }
-    /**
-     * Get the default pressure acting on the Y-axis (in bar).
-     *
-     * @return the default pressure acting on the system, measured in bar.
-     */
-    double getDefaultPressureY() const {
-        return defaultPressureY;
-    }
-    /**
-     * Get the default pressure acting on the Z-axis (in bar).
-     *
-     * @return the default pressure acting on the system, measured in bar.
-     */
-    double getDefaultPressureZ() const {
-        return defaultPressureZ;
+    Vec3 getDefaultPressure() const {
+        return defaultPressure;
     }
     /**
      * Get the true/false flag for scaling the X-axis.
@@ -280,7 +263,7 @@ public:
 protected:
     ForceImpl* createImpl() const;
 private:
-    double defaultPressureX, defaultPressureY, defaultPressureZ;
+    Vec3 defaultPressure;
     double temperature;
     bool scaleX, scaleY, scaleZ;
     int frequency, randomNumberSeed;

openmmapi/src/MonteCarloBarostat.cpp

@@ -44,8 +44,8 @@ ForceImpl* MonteCarloBarostat::createImpl() const {
     return new MonteCarloBarostatImpl(*this);
 }
 
-MonteCarloAnisotropicBarostat::MonteCarloAnisotropicBarostat(double defaultPressureX, double defaultPressureY, double defaultPressureZ, double temperature, int frequency, bool scaleX, bool scaleY, bool scaleZ) :
-    defaultPressureX(defaultPressureX), defaultPressureY(defaultPressureY), defaultPressureZ(defaultPressureZ), temperature(temperature), frequency(frequency), scaleX(scaleX), scaleY(scaleY), scaleZ(scaleZ) {
+MonteCarloAnisotropicBarostat::MonteCarloAnisotropicBarostat(const Vec3& defaultPressure, double temperature, int frequency, bool scaleX, bool scaleY, bool scaleZ) :
+        defaultPressure(defaultPressure), temperature(temperature), frequency(frequency), scaleX(scaleX), scaleY(scaleY), scaleZ(scaleZ) {
     setRandomNumberSeed((int) time(NULL));
 }
 

openmmapi/src/MonteCarloBarostatImpl.cpp

@@ -215,9 +215,9 @@ void MonteCarloAnisotropicBarostatImpl::updateContextState(ContextImpl& context)
 
 std::map<std::string, double> MonteCarloAnisotropicBarostatImpl::getDefaultParameters() {
     std::map<std::string, double> parameters;
-    parameters[MonteCarloAnisotropicBarostat::PressureX()] = getOwner().getDefaultPressureX();
-    parameters[MonteCarloAnisotropicBarostat::PressureY()] = getOwner().getDefaultPressureY();
-    parameters[MonteCarloAnisotropicBarostat::PressureZ()] = getOwner().getDefaultPressureZ();
+    parameters[MonteCarloAnisotropicBarostat::PressureX()] = getOwner().getDefaultPressure()[0];
+    parameters[MonteCarloAnisotropicBarostat::PressureY()] = getOwner().getDefaultPressure()[1];
+    parameters[MonteCarloAnisotropicBarostat::PressureZ()] = getOwner().getDefaultPressure()[2];
     return parameters;
 }
 

platforms/cuda/tests/TestCudaMonteCarloBarostat.cpp

@@ -112,7 +112,7 @@ void testIdealGas(int aniso) {
     }
     MonteCarloBarostat* barostat = new MonteCarloBarostat(pressure, temp[0], frequency);
     if (aniso)
-        MonteCarloAnisotropicBarostat* barostat = new MonteCarloAnisotropicBarostat(pressure, pressure, pressure, temp[0], frequency);
+        MonteCarloAnisotropicBarostat* barostat = new MonteCarloAnisotropicBarostat(Vec3(pressure, pressure, pressure), temp[0], frequency);
     system.addForce(barostat);
     
     // Test it for three different temperatures.
@@ -256,7 +256,7 @@ void testWater(int aniso) {
     system.addForce(nonbonded);
     MonteCarloBarostat* barostat = new MonteCarloBarostat(pressure, temp, frequency);
     if (aniso)
-        MonteCarloAnisotropicBarostat* barostat = new MonteCarloAnisotropicBarostat(pressure, pressure, pressure, temp, frequency);
+        MonteCarloAnisotropicBarostat* barostat = new MonteCarloAnisotropicBarostat(Vec3(pressure, pressure, pressure), temp, frequency);
     system.addForce(barostat);
     
     // Simulate it and see if the density matches the expected value (1 g/mL).

platforms/opencl/tests/TestOpenCLMonteCarloBarostat.cpp

@@ -112,7 +112,7 @@ void testIdealGas(int aniso) {
     }
     MonteCarloBarostat* barostat = new MonteCarloBarostat(pressure, temp[0], frequency);
     if (aniso)
-        MonteCarloAnisotropicBarostat* barostat = new MonteCarloAnisotropicBarostat(pressure, pressure, pressure, temp[0], frequency);
+        MonteCarloAnisotropicBarostat* barostat = new MonteCarloAnisotropicBarostat(Vec3(pressure, pressure, pressure), temp[0], frequency);
     system.addForce(barostat);
 
     // Test it for three different temperatures.
@@ -259,7 +259,7 @@ void testWater(int aniso) {
     system.addForce(nonbonded);
     MonteCarloBarostat* barostat = new MonteCarloBarostat(pressure, temp, frequency);
     if (aniso)
-        MonteCarloAnisotropicBarostat* barostat = new MonteCarloAnisotropicBarostat(pressure, pressure, pressure, temp, frequency);
+        MonteCarloAnisotropicBarostat* barostat = new MonteCarloAnisotropicBarostat(Vec3(pressure, pressure, pressure), temp, frequency);
     system.addForce(barostat);
 
     // Simulate it and see if the density matches the expected value (1 g/mL).

platforms/reference/tests/TestReferenceMonteCarloBarostat.cpp

@@ -112,7 +112,7 @@ void testIdealGas(int aniso) {
     }
     MonteCarloBarostat* barostat = new MonteCarloBarostat(pressure, temp[0], frequency);
     if (aniso)
-        MonteCarloAnisotropicBarostat* barostat = new MonteCarloAnisotropicBarostat(pressure, pressure, pressure, temp[0], frequency);
+        MonteCarloAnisotropicBarostat* barostat = new MonteCarloAnisotropicBarostat(Vec3(pressure, pressure, pressure), temp[0], frequency);
     system.addForce(barostat);
     
     // Test it for three different temperatures.