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Unverified Commit 44dca26d authored by Andy Simmonett's avatar Andy Simmonett
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Clean up Drude NHC test

parent 520f7c8d
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Showing with 0 additions and 27 deletions
plugins/drude/tests/TestDrudeNoseHoover.h
View file @ 44dca26d
...@@ -49,7 +49,6 @@ ...@@ -49,7 +49,6 @@
#include <vector> #include <vector>
#include <algorithm> #include <algorithm>
#include <numeric> #include <numeric>
#include <unistd.h>
using namespace OpenMM; using namespace OpenMM;
using namespace std; using namespace std;
...@@ -174,19 +173,6 @@ void testWaterBox(Platform& platform) { ...@@ -174,19 +173,6 @@ void testWaterBox(Platform& platform) {
double heatBathEnergy = integ.computeHeatBathEnergy(); double heatBathEnergy = integ.computeHeatBathEnergy();
double conserved = PE + fullKE + heatBathEnergy; double conserved = PE + fullKE + heatBathEnergy;
meanConserved = (i*meanConserved + conserved)/(i+1); meanConserved = (i*meanConserved + conserved)/(i+1);
#define DEBUG 0
#if DEBUG
if(i%10 == 0)
std::cout << std::setw(6) << i
<< std::setprecision(8) << std::setw(16) << KE
<< std::setprecision(8) << std::setw(16) << drudeKE
<< std::setprecision(8) << std::setw(16) << meanTemp
<< std::setprecision(8) << std::setw(16) << meanDrudeTemp
<< std::setprecision(8) << std::setw(16) << heatBathEnergy
<< std::setprecision(8) << std::setw(16) << fullKE
<< std::setprecision(8) << std::setw(16) << conserved
<< std::endl;
#endif
totalKE += KE; totalKE += KE;
ASSERT(fabs(meanConserved - conserved) < 0.6); ASSERT(fabs(meanConserved - conserved) < 0.6);
} }
...@@ -268,19 +254,6 @@ double testWaterBoxWithHardWallConstraint(Platform& platform, double hardWallCon ...@@ -268,19 +254,6 @@ double testWaterBoxWithHardWallConstraint(Platform& platform, double hardWallCon
auto dR = positions[5*mol+1] - positions[5*mol]; auto dR = positions[5*mol+1] - positions[5*mol];
maxR = std::max(maxR, std::sqrt(dR.dot(dR))); maxR = std::max(maxR, std::sqrt(dR.dot(dR)));
} }
#if DEBUG
if(i%1 == 0)
std::cout << std::setw(6) << i
<< std::setprecision(8) << std::setw(16) << KE
<< std::setprecision(8) << std::setw(16) << drudeKE
<< std::setprecision(8) << std::setw(16) << meanTemp
<< std::setprecision(8) << std::setw(16) << meanDrudeTemp
<< std::setprecision(8) << std::setw(16) << heatBathEnergy
<< std::setprecision(8) << std::setw(16) << fullKE
<< std::setprecision(8) << std::setw(16) << conserved
<< std::setprecision(8) << std::setw(16) << maxR
<< std::endl;
#endif
totalKE += KE; totalKE += KE;
} }
totalKE /= numSteps; totalKE /= numSteps;
......
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