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Surefire Report

Summary

[Summary] [Package List] [Test Cases]


Tests Errors Failures Skipped Success Rate Time
514 0 0 0 100% 317.2 s

Note: failures are anticipated and checked for with assertions while errors are unanticipated.


Package List

[Summary] [Package List] [Test Cases]


Package Tests Errors Failures Skipped Success Rate Time
ffx.potential.nonbonded 1 0 0 0 100% 0.188 s
ffx.potential.utils 3 0 0 0 100% 0.165 s
ffx.xray.parsers 6 0 0 0 100% 3.591 s
ffx.numerics.spline 14 0 0 0 100% 0.139 s
ffx.numerics.integrate 7 0 0 0 100% 0.137 s
ffx.algorithms.groovy 81 0 0 0 100% 122.5 s
ffx.numerics.func1d 2 0 0 0 100% 0.012 s
ffx.numerics.multipole 60 0 0 0 100% 0.627 s
ffx.numerics.special 38 0 0 0 100% 0.385 s
ffx.xray 20 0 0 0 100% 31.34 s
ffx.realspace 1 0 0 0 100% 0.413 s
ffx.potential.parsers 1 0 0 0 100% 0.586 s
ffx.numerics.math 10 0 0 0 100% 0.122 s
ffx.numerics.fft 43 0 0 0 100% 0.820 s
ffx.crystal 13 0 0 0 100% 0.434 s
ffx.utilities 2 0 0 0 100% 0.038 s
ffx.potential.groovy 173 0 0 0 100% 136.6 s
ffx.algorithms.optimize 16 0 0 0 100% 18.31 s
ffx.potential.bonded 23 0 0 0 100% 0.692 s

Note: package statistics are not computed recursively, they only sum up all of its testsuites numbers.

ffx.potential.nonbonded

- Class Tests Errors Failures Skipped Success Rate Time
NeckIntegralTest 1 0 0 0 100% 0.188 s

ffx.potential.utils

- Class Tests Errors Failures Skipped Success Rate Time
SwitchFunctionTest 3 0 0 0 100% 0.165 s

ffx.xray.parsers

- Class Tests Errors Failures Skipped Success Rate Time
CIFFilterTest 2 0 0 0 100% 1.344 s
MTZFilterTest 4 0 0 0 100% 2.247 s

ffx.numerics.spline

- Class Tests Errors Failures Skipped Success Rate Time
UniformBSplineTest 14 0 0 0 100% 0.139 s

ffx.numerics.integrate

- Class Tests Errors Failures Skipped Success Rate Time
Integrate1DTest 6 0 0 0 100% 0.129 s
IntegrationTest 1 0 0 0 100% 0.008 s

ffx.algorithms.groovy

- Class Tests Errors Failures Skipped Success Rate Time
SuperposeCrystalsTest 19 0 0 0 100% 2.849 s
DynamicsInitVelocitiesTest 1 0 0 0 100% 0.807 s
BARFilesTest 2 0 0 0 100% 0.072 s
MinimizeCrystalsTest 5 0 0 0 100% 7.217 s
ClusteringTest 2 0 0 0 100% 0.119 s
SimulatedAnnealingTest 1 0 0 0 100% 6.415 s
DynamicsBeemanBerendsenTest 1 0 0 0 100% 0.410 s
ThermodynamicsTest 21 0 0 0 100% 1.120 s
ManyBodyTest 7 0 0 0 100% 81.39 s
DynamicsRESPANVETest 1 0 0 0 100% 1.556 s
DynamicsNVTTest 1 0 0 0 100% 16.78 s
MinimizeTest 3 0 0 0 100% 1.135 s
BARDualTopologyTest 2 0 0 0 100% 0.059 s
DynamicsOpenMMRESPANVETest 1 0 0 0 100% 0.211 s
BARSingleTopologyTest 2 0 0 0 100% 0.071 s
DynamicsStochasticTest 9 0 0 0 100% 1.517 s
DynamicsNVETest 2 0 0 0 100% 0.763 s
DynamicsOpenMMStochasticTest 1 0 0 0 100% 0.020 s

ffx.numerics.func1d

- Class Tests Errors Failures Skipped Success Rate Time
QuasiLinearSwitchTest 2 0 0 0 100% 0.012 s

ffx.numerics.multipole

- Class Tests Errors Failures Skipped Success Rate Time
QIMultipoleTensorTest 15 0 0 0 100% 0.140 s
GKTensorQITest 12 0 0 0 100% 0.118 s
GlobalMultipoleTensorTest 15 0 0 0 100% 0.199 s
MultipoleTensorTest 6 0 0 0 100% 0.042 s
GKTensorGlobalTest 12 0 0 0 100% 0.128 s

ffx.numerics.special

- Class Tests Errors Failures Skipped Success Rate Time
ErfTest 12 0 0 0 100% 0.123 s
ModifiedBesselTest 26 0 0 0 100% 0.262 s

ffx.xray

- Class Tests Errors Failures Skipped Success Rate Time
CrystalReciprocalSpaceTest 2 0 0 0 100% 5.561 s
FormFactorTest 2 0 0 0 100% 0.060 s
XRayMinimizeTest 14 0 0 0 100% 25.64 s
FiniteDifferenceTest 1 0 0 0 100% 0.017 s
XRayManyBodyTest 1 0 0 0 100% 0.063 s

ffx.realspace

- Class Tests Errors Failures Skipped Success Rate Time
RealspaceManyBodyTest 1 0 0 0 100% 0.413 s

ffx.potential.parsers

- Class Tests Errors Failures Skipped Success Rate Time
ForceFieldFilterTest 1 0 0 0 100% 0.586 s

ffx.numerics.math

- Class Tests Errors Failures Skipped Success Rate Time
SquareRootTest 10 0 0 0 100% 0.122 s

ffx.numerics.fft

- Class Tests Errors Failures Skipped Success Rate Time
Real3DTest 4 0 0 0 100% 0.070 s
Complex3DParallelTest 8 0 0 0 100% 0.245 s
Complex3DTest 4 0 0 0 100% 0.089 s
Real3DParallelTest 8 0 0 0 100% 0.199 s
ComplexTest 16 0 0 0 100% 0.190 s
RealTest 3 0 0 0 100% 0.027 s

ffx.crystal

- Class Tests Errors Failures Skipped Success Rate Time
ReflectionListTest 6 0 0 0 100% 0.352 s
CrystalVolumeDerivativeTest 7 0 0 0 100% 0.082 s

ffx.utilities

- Class Tests Errors Failures Skipped Success Rate Time
Hybrid36Test 2 0 0 0 100% 0.038 s

ffx.potential.groovy

- Class Tests Errors Failures Skipped Success Rate Time
SaveAsPDBTest 2 0 0 0 100% 0.231 s
BiotypeTest 2 0 0 0 100% 0.162 s
XYZtoQETest 2 0 0 0 100% 0.204 s
OPLSAAEnergyTest 21 0 0 0 100% 9.668 s
MoveIntoUnitCellTest 2 0 0 0 100% 0.254 s
PhGradientTest 2 0 0 0 100% 2.850 s
TimerTest 2 0 0 0 100% 6.074 s
VolumeTest 19 0 0 0 100% 14.36 s
SaveAsP1Test 2 0 0 0 100% 2.924 s
SolvatorTest 4 0 0 0 100% 1.684 s
EnergyTest 60 0 0 0 100% 24.30 s
SaveAsXYZTest 2 0 0 0 100% 0.295 s
PrepareSpaceGroupsTest 4 0 0 0 100% 24.40 s
Frac2CartTest 2 0 0 0 100% 0.163 s
ImportCIFTest 9 0 0 0 100% 0.823 s
LambdaGradientTest 4 0 0 0 100% 39.90 s
GKEnergyTest 32 0 0 0 100% 8.194 s
Cart2FracTest 2 0 0 0 100% 0.166 s

ffx.algorithms.optimize

- Class Tests Errors Failures Skipped Success Rate Time
RotamerOptimizationTest 16 0 0 0 100% 18.31 s

ffx.potential.bonded

- Class Tests Errors Failures Skipped Success Rate Time
AngleTest 2 0 0 0 100% 0.001 s
MSNodeTest 3 0 0 0 100% 0 s
TorsionTest 2 0 0 0 100% 0.001 s
LoopClosureTest 1 0 0 0 100% 0.689 s
BondTest 6 0 0 0 100% 0 s
AtomTest 9 0 0 0 100% 0.001 s

Test Cases

[Summary] [Package List] [Test Cases]

Hybrid36Test

testDecode 0 s
testEncode 0.023 s

ErfTest

testErf[0] 0 s
testErfc[0] 0.010 s
testErf[1] 0.009 s
testErfc[1] 0.011 s
testErf[2] 0.011 s
testErfc[2] 0.010 s
testErf[3] 0.011 s
testErfc[3] 0.011 s
testErf[4] 0.012 s
testErfc[4] 0.010 s
testErf[5] 0.013 s
testErfc[5] 0.011 s

Real3DTest

testConvolution[0] 0.023 s
testFft[0] 0.018 s
testConvolution[1] 0.013 s
testFft[1] 0.015 s

Complex3DParallelTest

testConvolution[0] 0.036 s
testFft[0] 0.041 s
testConvolution[1] 0.033 s
testFft[1] 0.035 s
testConvolution[2] 0.028 s
testFft[2] 0.027 s
testConvolution[3] 0.019 s
testFft[3] 0.023 s

Complex3DTest

testConvolution[0] 0.029 s
testFft[0] 0.029 s
testConvolution[1] 0.016 s
testFft[1] 0.013 s

QIMultipoleTensorTest

multipoleTensorTest[0] 0.002 s
codeGenerationTest[0] 0.012 s
finiteDifferenceTest[0] 0.013 s
polarizationEnergyAndGradTest[0] 0.009 s
permanentMultipoleEnergyAndGradTest[0] 0.007 s
multipoleTensorTest[1] 0.007 s
codeGenerationTest[1] 0.007 s
finiteDifferenceTest[1] 0.008 s
polarizationEnergyAndGradTest[1] 0.010 s
permanentMultipoleEnergyAndGradTest[1] 0.011 s
multipoleTensorTest[2] 0.011 s
codeGenerationTest[2] 0.008 s
finiteDifferenceTest[2] 0.009 s
polarizationEnergyAndGradTest[2] 0.009 s
permanentMultipoleEnergyAndGradTest[2] 0.009 s

Real3DParallelTest

testConvolution[0] 0.028 s
testFft[0] 0.031 s
testConvolution[1] 0.025 s
testFft[1] 0.029 s
testConvolution[2] 0.020 s
testFft[2] 0.020 s
testConvolution[3] 0.020 s
testFft[3] 0.025 s

QuasiLinearSwitchTest

testPoints[0] 0.004 s
testPoints[1] 0.007 s

GKTensorQITest

polarizationEnergyDirectTest 0 s
quadrupoleTensorTest 0.009 s
permanentEnergyAndGradientTest 0.009 s
chargeFiniteDifferenceTest 0.011 s
dipoleFiniteDifferenceTest 0.011 s
dipoleTensorTest 0.010 s
chargeTensorTest 0.011 s
polarizationEnergyAndGradientDirectTest 0.011 s
permanentEnergyTest 0.010 s
tensorAuxiliaryTest 0.011 s
polarizationEnergyTest 0.011 s
polarizationEnergyAndGradientTest 0.010 s

GlobalMultipoleTensorTest

multipoleTensorTest[0] 0.025 s
finiteDifferenceTest[0] 0.025 s
codingGenerationTest[0] 0.025 s
polarizationEnergyAndGradTest[0] 0.007 s
permanentMultipoleEnergyAndGradTest[0] 0.007 s
multipoleTensorTest[1] 0.019 s
finiteDifferenceTest[1] 0.010 s
codingGenerationTest[1] 0.007 s
polarizationEnergyAndGradTest[1] 0.009 s
permanentMultipoleEnergyAndGradTest[1] 0.009 s
multipoleTensorTest[2] 0.009 s
finiteDifferenceTest[2] 0.010 s
codingGenerationTest[2] 0.008 s
polarizationEnergyAndGradTest[2] 0.008 s
permanentMultipoleEnergyAndGradTest[2] 0.008 s

SquareRootTest

testInverseSqrt[0] 0.010 s
testSqrt[0] 0.012 s
testInverseSqrt[1] 0.009 s
testSqrt[1] 0.014 s
testInverseSqrt[2] 0.010 s
testSqrt[2] 0.011 s
testInverseSqrt[3] 0.010 s
testSqrt[3] 0.016 s
testInverseSqrt[4] 0.012 s
testSqrt[4] 0.015 s

MultipoleTensorTest

tensorCountTest[0] 0 s
tensorIndexTest[0] 0.002 s
tensorCountTest[1] 0.008 s
tensorIndexTest[1] 0.008 s
tensorCountTest[2] 0.008 s
tensorIndexTest[2] 0.010 s

ComplexTest

testFft[0] 0.032 s
testPreferredDimension[0] 0.009 s
testFft[1] 0.017 s
testPreferredDimension[1] 0.008 s
testFft[2] 0.013 s
testPreferredDimension[2] 0.010 s
testFft[3] 0.011 s
testPreferredDimension[3] 0.009 s
testFft[4] 0.009 s
testPreferredDimension[4] 0.008 s
testFft[5] 0.008 s
testPreferredDimension[5] 0.009 s
testFft[6] 0.012 s
testPreferredDimension[6] 0.010 s
testFft[7] 0.010 s
testPreferredDimension[7] 0.011 s

GKTensorGlobalTest

polarizationEnergyDirectTest 0.004 s
quadrupoleTensorTest 0.008 s
permanentEnergyAndGradientTest 0.010 s
chargeFiniteDifferenceTest 0.012 s
dipoleFiniteDifferenceTest 0.011 s
dipoleTensorTest 0.009 s
chargeTensorTest 0.010 s
polarizationEnergyAndGradientDirectTest 0.010 s
permanentEnergyTest 0.010 s
tensorAuxiliaryTest 0.010 s
polarizationEnergyTest 0.010 s
polarizationEnergyAndGradientTest 0.013 s

Integrate1DTest

castToDoubleSetTest 0.028 s
testSinCosine 0.053 s
parallelTest 0.020 s
polynomialTest 0.008 s
testByBinIntegral 0.010 s
polynomialGrinderTest 0.007 s

ModifiedBesselTest

testFirstOrderModifiedBessel[0] 0.001 s
testZeroOrderModifiedBessel[0] 0.007 s
testFirstOrderModifiedBessel[1] 0.007 s
testZeroOrderModifiedBessel[1] 0.008 s
testFirstOrderModifiedBessel[2] 0.008 s
testZeroOrderModifiedBessel[2] 0.009 s
testFirstOrderModifiedBessel[3] 0.010 s
testZeroOrderModifiedBessel[3] 0.010 s
testFirstOrderModifiedBessel[4] 0.012 s
testZeroOrderModifiedBessel[4] 0.011 s
testFirstOrderModifiedBessel[5] 0.010 s
testZeroOrderModifiedBessel[5] 0.010 s
testFirstOrderModifiedBessel[6] 0.011 s
testZeroOrderModifiedBessel[6] 0.011 s
testFirstOrderModifiedBessel[7] 0.012 s
testZeroOrderModifiedBessel[7] 0.012 s
testFirstOrderModifiedBessel[8] 0.011 s
testZeroOrderModifiedBessel[8] 0.011 s
testFirstOrderModifiedBessel[9] 0.008 s
testZeroOrderModifiedBessel[9] 0.012 s
testFirstOrderModifiedBessel[10] 0.009 s
testZeroOrderModifiedBessel[10] 0.010 s
testFirstOrderModifiedBessel[11] 0.011 s
testZeroOrderModifiedBessel[11] 0.012 s
testFirstOrderModifiedBessel[12] 0.013 s
testZeroOrderModifiedBessel[12] 0.012 s

IntegrationTest

integrationTest 0.006 s

UniformBSplineTest

testBSpline[0] 0.002 s
testBSplineDerivatives[0] 0.010 s
testBSpline[1] 0.011 s
testBSplineDerivatives[1] 0.010 s
testBSpline[2] 0.010 s
testBSplineDerivatives[2] 0.011 s
testBSpline[3] 0.010 s
testBSplineDerivatives[3] 0.009 s
testBSpline[4] 0.011 s
testBSplineDerivatives[4] 0.011 s
testBSpline[5] 0.011 s
testBSplineDerivatives[5] 0.010 s
testBSpline[6] 0.010 s
testBSplineDerivatives[6] 0.011 s

RealTest

testFft[0] 0.006 s
testFft[1] 0.009 s
testFft[2] 0.010 s

ReflectionListTest

testreflections[0] 0.198 s
testsize[0] 0.104 s
testreflections[1] 0.010 s
testsize[1] 0.010 s
testreflections[2] 0.010 s
testsize[2] 0.011 s

CrystalVolumeDerivativeTest

finiteDifferenceTest[0] 0.008 s
finiteDifferenceTest[1] 0.012 s
finiteDifferenceTest[2] 0.010 s
finiteDifferenceTest[3] 0.011 s
finiteDifferenceTest[4] 0.013 s
finiteDifferenceTest[5] 0.010 s
finiteDifferenceTest[6] 0.011 s

SaveAsPDBTest

testSaveAsPDBHelp 0.025 s
testSaveAsPDB 0.205 s

AngleTest

Angle_getCommonBond 0 s
Angle_getOtherBond 0 s

ForceFieldFilterTest

testParse 0.582 s

BiotypeTest

testBiotype 0.125 s
testBiotypeHelp 0.036 s

XYZtoQETest

testXYZtoQEHelp 0.034 s
testXYZtoQE 0.168 s

OPLSAAEnergyTest

testGradient[0] 0.560 s
testLambdaGradient[0] 1.277 s
testEnergy[0] 0.194 s
testGradient[1] 0.736 s
testLambdaGradient[1] 1.352 s
testEnergy[1] 0.252 s
testGradient[2] 0.287 s
testLambdaGradient[2] 0.796 s
testEnergy[2] 0.188 s
testGradient[3] 0.368 s
testLambdaGradient[3] 0.909 s
testEnergy[3] 0.195 s
testGradient[4] 0.195 s
testLambdaGradient[4] 0.380 s
testEnergy[4] 0.100 s
testGradient[5] 0.261 s
testLambdaGradient[5] 0.638 s
testEnergy[5] 0.172 s
testGradient[6] 0.201 s
testLambdaGradient[6] 0.484 s
testEnergy[6] 0.121 s

MoveIntoUnitCellTest

testMoveIntoUnitCell 0.206 s
testMoveIntoUnitCellHelp 0.046 s

PhGradientTest

testEndStateEnergyAndGradient[0] 1.582 s
testEndStateEnergyAndGradient[1] 1.267 s

TimerTest

testTimer 6.045 s
testTimerHelp 0.026 s

VolumeTest

testGaussVolEthylbenzene 0.122 s
testConnollyVDWCrambin 0.313 s
testGaussVolButane 0.094 s
testConnollySEVHydrogenCrambin 0.806 s
testConnollyMolecularHydrogenCrambin 0.580 s
testConnollyMolecularEthylbenzene 0.106 s
testConnollySEVHydrogenEthylbenzeneDerivatives 3.732 s
testConnollyMolecularHydrogenEthylbenzene 0.089 s
testGaussVolCrambin 0.308 s
testConnollySEVCrambin 0.323 s
testConnollyMolecularHydrogenButane 0.106 s
testGaussVolHydrogenEthylbenzeneDerivatives 4.740 s
testGaussVolCrambinDerivatives 2.231 s
testConnollySEVHydrogenButane 0.098 s
testConnollySEVHydrogenEthylbenzene 0.100 s
testConnollySEVButane 0.095 s
testConnollyMolecularCrambin 0.321 s
testConnollySEVEthylbenzene 0.101 s
testConnollyMolecularButane 0.089 s

SaveAsP1Test

testSaveAsP1 2.891 s
testSaveAsP1Help 0.032 s

SolvatorTest

testSolvator[0] 0.045 s
testSolvator[1] 0.625 s
testSolvator[2] 0.550 s
testSolvator[3] 0.462 s

SwitchFunctionTest

testPowerInterpolation 0.080 s
multSwitchTest 0.022 s
trigTest 0.061 s

MSNodeTest

MSNode_equals 0 s
MSNode_constructor 0 s
MSNode_destroy 0 s

EnergyTest

testGradient[0] 0.035 s
testLambdaGradient[0] 0.035 s
testEnergy[0] 2.123 s
testOpenMMEnergy[0] 0.041 s
testGradient[1] 0.047 s
testLambdaGradient[1] 0.043 s
testEnergy[1] 0.048 s
testOpenMMEnergy[1] 0.050 s
testGradient[2] 0.045 s
testLambdaGradient[2] 0.044 s
testEnergy[2] 0.041 s
testOpenMMEnergy[2] 0.043 s
testGradient[3] 0.233 s
testLambdaGradient[3] 0.577 s
testEnergy[3] 0.130 s
testOpenMMEnergy[3] 0.050 s
testGradient[4] 0.043 s
testLambdaGradient[4] 0.045 s
testEnergy[4] 0.543 s
testOpenMMEnergy[4] 0.036 s
testGradient[5] 0.415 s
testLambdaGradient[5] 1.277 s
testEnergy[5] 0.144 s
testOpenMMEnergy[5] 0.039 s
testGradient[6] 0.468 s
testLambdaGradient[6] 1.013 s
testEnergy[6] 0.146 s
testOpenMMEnergy[6] 0.040 s
testGradient[7] 0.237 s
testLambdaGradient[7] 0.801 s
testEnergy[7] 0.182 s
testOpenMMEnergy[7] 0.037 s
testGradient[8] 0.041 s
testLambdaGradient[8] 0.045 s
testEnergy[8] 3.071 s
testOpenMMEnergy[8] 0.038 s
testGradient[9] 0.034 s
testLambdaGradient[9] 0.037 s
testEnergy[9] 2.556 s
testOpenMMEnergy[9] 0.035 s
testGradient[10] 0.410 s
testLambdaGradient[10] 1.084 s
testEnergy[10] 0.128 s
testOpenMMEnergy[10] 0.047 s
testGradient[11] 0.649 s
testLambdaGradient[11] 1.675 s
testEnergy[11] 0.270 s
testOpenMMEnergy[11] 0.037 s
testGradient[12] 0.257 s
testLambdaGradient[12] 0.876 s
testEnergy[12] 0.171 s
testOpenMMEnergy[12] 0.034 s
testGradient[13] 0.417 s
testLambdaGradient[13] 1.128 s
testEnergy[13] 0.178 s
testOpenMMEnergy[13] 0.037 s
testGradient[14] 0.460 s
testLambdaGradient[14] 1.279 s
testEnergy[14] 0.216 s
testOpenMMEnergy[14] 0.038 s

SaveAsXYZTest

testSaveAsXYZHelp 0.051 s
testSaveAsXYZ 0.243 s

TorsionTest

Torsion_constructor2 0 s
Torsion_constructor 0 s

LoopClosureTest

loopTest[0] 0.688 s

PrepareSpaceGroupsTest

testPrepareSpaceGroups 11.94 s
testPrepareSpaceGroupsAChiral 8.959 s
testPrepareSpaceGroupHelp 0.045 s
testPrepareSpaceGroupsChiral 3.451 s

Frac2CartTest

testFrac2CartHelp 0.037 s
testFrac2Cart 0.125 s

BondTest

Bond_formsAngleWith 0 s
Bond_getCommonAtom 0 s
Bond_constructor 0 s
Bond_update 0 s
Bond_getOtherAtom2 0 s
Bond_getOtherAtom 0 s

ImportCIFTest

testImportCIFarc 0.163 s
testImportCIFpdb 0.133 s
testImportCIFWriteAsCIF 0.069 s
testImportCIFzPrimeChallenge 0.101 s
testImportCIFHelp 0.039 s
testImportCIFNoHydrogen 0.069 s
testImportCIF 0.073 s
testImportCIFdisulfide 0.069 s
testImportCIFMultipleMolecules 0.106 s

LambdaGradientTest

testLambdaGradientSymOp 23.06 s
testLambdaGradient 4.679 s
testLambdaGradientHelp 0.052 s
testLambdaGradientIntermolecularSoftcore 12.10 s

GKEnergyTest

testGradient[0] 0.034 s
testLambdaGradient[0] 0.039 s
testEnergy[0] 1.160 s
testOpenMMEnergy[0] 0.029 s
testGradient[1] 0.032 s
testLambdaGradient[1] 0.037 s
testEnergy[1] 0.581 s
testOpenMMEnergy[1] 0.031 s
testGradient[2] 0.030 s
testLambdaGradient[2] 0.030 s
testEnergy[2] 1.076 s
testOpenMMEnergy[2] 0.030 s
testGradient[3] 0.029 s
testLambdaGradient[3] 0.030 s
testEnergy[3] 0.892 s
testOpenMMEnergy[3] 0.036 s
testGradient[4] 0.036 s
testLambdaGradient[4] 0.032 s
testEnergy[4] 0.989 s
testOpenMMEnergy[4] 0.030 s
testGradient[5] 0.038 s
testLambdaGradient[5] 0.040 s
testEnergy[5] 0.974 s
testOpenMMEnergy[5] 0.030 s
testGradient[6] 0.029 s
testLambdaGradient[6] 0.031 s
testEnergy[6] 0.864 s
testOpenMMEnergy[6] 0.031 s
testGradient[7] 0.028 s
testLambdaGradient[7] 0.032 s
testEnergy[7] 0.871 s
testOpenMMEnergy[7] 0.036 s

NeckIntegralTest

testSettingConstants 0.185 s

Cart2FracTest

testCart2FractHelp 0.039 s
testCart2Frac 0.126 s

AtomTest

Atom_constructor3 0 s
Atom_constructor4 0 s
Atom_constructor 0 s
Atom_getBond 0 s
Atom_addTrajectoryCoords 0 s
Atom_equals 0 s
Atom_getNumBonds 0 s
Atom_destroy 0 s
Atom_isBonded 0 s

SuperposeCrystalsTest

testBaseSingleMTSuperposeCrystals2 0.177 s
testBaseSingleSuperposeCrystalsHandedness 0.081 s
testBaseAverageSuperposeCrystalsHydrogen 0.105 s
testBaseSingleMTSuperposeCrystals 0.555 s
testBaseSingleSuperposeCrystalsHydrogen 0.168 s
testSuperposeCrystalsLongMolecule 0.177 s
testBaseAverageSuperposeCrystalsAlchemicalAtoms 0.157 s
testBaseSingleAUSuperposeCrystals 0.097 s
testBaseSingleSuperposeCrystalsZPrime2 0.143 s
testBaseAverageSuperposeCrystalsHandedness 0.083 s
testBaseSingleSuperposeCrystalsSohnckeGroup 0.083 s
testBaseAverageSuperposeCrystalsSohnckeGroup 0.079 s
testBaseAverageSuperposeCrystals 0.114 s
testBaseSingleSuperposeCrystalsSmallProtein 0.207 s
testBaseAverageSuperposeCrystalsSmallProtein 0.196 s
testBaseAverageSuperposeCrystalsZPrime2 0.139 s
testBaseAverageSuperposeCrystalsPrintSym 0.130 s
testSuperposeCrystalsHelp 0.034 s
testBaseSingleSuperposeCrystals 0.122 s

DynamicsInitVelocitiesTest

testDynamicsInitVelocities[0] 0.806 s

BARFilesTest

testBARHelp 0.036 s
testBARFiles 0.034 s

MinimizeCrystalsTest

testCrystalMinFractional 1.863 s
testCrystalMinHelp 0.043 s
testCrystalMinCoords 1.243 s
testCrystalMinConvergenceCriteria 2.166 s
testCrystalMinIterations 1.900 s

ClusteringTest

testClusterHelp 0.028 s
testBaseCluster 0.090 s

SimulatedAnnealingTest

testSimulatedAnnealing[0] 6.413 s

DynamicsBeemanBerendsenTest

testDynamicsBeemanBerendsen[0] 0.408 s

ThermodynamicsTest

testThermodynamics[0] 0.055 s
testThermodynamics[1] 0.026 s
testThermodynamics[2] 0.027 s
testThermodynamics[3] 0.032 s
testThermodynamics[4] 0.036 s
testThermodynamics[5] 0.040 s
testThermodynamics[6] 0.038 s
testThermodynamics[7] 0.030 s
testThermodynamics[8] 0.278 s
testThermodynamics[9] 0.029 s
testThermodynamics[10] 0.035 s
testThermodynamics[11] 0.030 s
testThermodynamics[12] 0.175 s
testThermodynamics[13] 0.031 s
testThermodynamics[14] 0.036 s
testThermodynamics[15] 0.036 s
testThermodynamics[16] 0.068 s
testThermodynamics[17] 0.027 s
testThermodynamics[18] 0.029 s
testThermodynamics[19] 0.029 s
testThermodynamics[20] 0.032 s

ManyBodyTest

testManyBodyBoxOptimization 14.49 s
testManyBodyBoxRestart 7.521 s
testManyBodyRestart 0.854 s
testManyBodyTitration 9.823 s
testManyBodyGlobal 31.67 s
testManyBodyMonteCarlo 16.98 s
testManyBodyHelp 0.049 s

DynamicsRESPANVETest

testRESPANVE[0] 1.553 s

DynamicsNVTTest

testDynamicsNVT[0] 16.78 s

MinimizeTest

testMinimizeIterations 0.576 s
testMinimizeConvergenceCriteria 0.519 s
testMinimizeHelp 0.039 s

BARDualTopologyTest

testBARHelp 0.032 s
testBAR 0.027 s

DynamicsOpenMMRESPANVETest

testDynamicsOpenMMRESPANVE[0] 0.205 s

BARSingleTopologyTest

testBARHelp 0.042 s
testBAR 0.027 s

DynamicsStochasticTest

testDynamicsStochasticRandomSeed[0] 0.494 s
testDynamicsStochasticRandomSeedFriction0[0] 0.020 s
testDynamicsStochasticRandomSeedFriction01[0] 0.024 s
testDynamicsStochasticRandomSeed[1] 0.028 s
testDynamicsStochasticRandomSeedFriction0[1] 0.452 s
testDynamicsStochasticRandomSeedFriction01[1] 0.022 s
testDynamicsStochasticRandomSeed[2] 0.025 s
testDynamicsStochasticRandomSeedFriction0[2] 0.026 s
testDynamicsStochasticRandomSeedFriction01[2] 0.425 s

RotamerOptimizationTest

testSelfEnergyElimination[0] 1.108 s
testPairEnergyElimination[0] 1.181 s
testSelfEnergyElimination[1] 0.849 s
testPairEnergyElimination[1] 1.055 s
testSelfEnergyElimination[2] 1.063 s
testPairEnergyElimination[2] 1.063 s
testSelfEnergyElimination[3] 1.292 s
testPairEnergyElimination[3] 1.398 s
testSelfEnergyElimination[4] 1.123 s
testPairEnergyElimination[4] 0.990 s
testSelfEnergyElimination[5] 0.966 s
testPairEnergyElimination[5] 1.159 s
testSelfEnergyElimination[6] 1.040 s
testPairEnergyElimination[6] 1.041 s
testSelfEnergyElimination[7] 1.536 s
testPairEnergyElimination[7] 1.442 s

DynamicsNVETest

testDynamicsNVE[0] 0.716 s
testDynamicsHelp[0] 0.047 s

DynamicsOpenMMStochasticTest

testDynamicsOpenMMStochastic[0] 0.018 s

CIFFilterTest

testCIFFilter2DRM 0.364 s
testCIFFilter3DYC 0.978 s

CrystalReciprocalSpaceTest

test1NSFPermanent 2.929 s
test1N7SPermanent 2.630 s

FormFactorTest

testCarbonfrho 0.025 s
testCarbonFF 0.031 s

XRayMinimizeTest

testSplineFCTOESQ[0] 4.368 s
testSplineFOTOESQ[0] 3.635 s
testSplineF1F2[0] 3.289 s
testSplineFOFC[0] 3.240 s
testScaleBulk[0] 3.378 s
testSigmaA[0] 4.471 s
testCrystalStats[0] 3.069 s
testSplineFCTOESQ[1] 0.016 s
testSplineFOTOESQ[1] 0.018 s
testSplineF1F2[1] 0.023 s
testSplineFOFC[1] 0.026 s
testScaleBulk[1] 0.028 s
testSigmaA[1] 0.034 s
testCrystalStats[1] 0.035 s

FiniteDifferenceTest

testFiniteDifferences[0] 0.016 s

RealspaceManyBodyTest

testManyBodyHelp 0.410 s

MTZFilterTest

testMTZParams 0.981 s
testMTZReflectionList 0.111 s
testMTZReadFile 0.591 s
testMTZHKL 0.560 s

XRayManyBodyTest

testManyBodyHelp 0.061 s