From 054bf288188e3df2b295e2302c2848820bee444b Mon Sep 17 00:00:00 2001 From: Magnus Lundborg Date: Mon, 21 Sep 2020 09:07:13 +0000 Subject: [PATCH] AWH avoid constructors only differing in parameter types Also clarified a function name in the tests. Tests had to be updated since the force constant (now removed) should not have been used before at all. --- src/gromacs/applied_forces/awh/awh.cpp | 9 +- src/gromacs/applied_forces/awh/bias.cpp | 7 - src/gromacs/applied_forces/awh/bias.h | 9 - src/gromacs/applied_forces/awh/biasgrid.cpp | 4 +- src/gromacs/applied_forces/awh/biasparams.cpp | 14 +- src/gromacs/applied_forces/awh/biasstate.cpp | 9 +- src/gromacs/applied_forces/awh/dimparams.h | 81 +- src/gromacs/applied_forces/awh/tests/bias.cpp | 4 +- .../awh/tests/bias_fep_lambda_state.cpp | 10 +- .../applied_forces/awh/tests/biasgrid.cpp | 4 +- .../applied_forces/awh/tests/biasstate.cpp | 4 +- ...BiasFepLambdaStateTest_ForcesBiasPmf_0.xml | 80 +- ...BiasFepLambdaStateTest_ForcesBiasPmf_1.xml | 80 +- ...BiasFepLambdaStateTest_ForcesBiasPmf_2.xml | 2024 ++++++++--------- ...BiasFepLambdaStateTest_ForcesBiasPmf_3.xml | 2024 ++++++++--------- ...BiasFepLambdaStateTest_ForcesBiasPmf_4.xml | 80 +- ...BiasFepLambdaStateTest_ForcesBiasPmf_5.xml | 80 +- ...BiasFepLambdaStateTest_ForcesBiasPmf_6.xml | 2024 ++++++++--------- ...BiasFepLambdaStateTest_ForcesBiasPmf_7.xml | 2024 ++++++++--------- 19 files changed, 4293 insertions(+), 4278 deletions(-) diff --git a/src/gromacs/applied_forces/awh/awh.cpp b/src/gromacs/applied_forces/awh/awh.cpp index 490e7312cb..0f3c8c28b4 100644 --- a/src/gromacs/applied_forces/awh/awh.cpp +++ b/src/gromacs/applied_forces/awh/awh.cpp @@ -242,11 +242,12 @@ Awh::Awh(FILE* fplog, } double conversionFactor = pull_coordinate_is_angletype(&pullCoord) ? DEG2RAD : 1; pullCoordIndex.push_back(awhDimParams.coordIndex); - dimParams.emplace_back(conversionFactor, awhDimParams.forceConstant, beta); + dimParams.push_back(DimParams::pullDimParams(conversionFactor, + awhDimParams.forceConstant, beta)); } else { - dimParams.emplace_back(awhDimParams.forceConstant, beta, numFepLambdaStates_); + dimParams.push_back(DimParams::fepLambdaDimParams(numFepLambdaStates_, beta)); } } @@ -318,7 +319,7 @@ real Awh::applyBiasForcesAndUpdateBias(PbcType pbcType, int numLambdaDimsCounted = 0; for (int d = 0; d < biasCts.bias_.ndim(); d++) { - if (!biasCts.bias_.isFepLambdaDimension(d)) + if (biasCts.bias_.dimParams()[d].isPullDimension()) { coordValue[d] = get_pull_coord_value( pull_, biasCts.pullCoordIndex_[d - numLambdaDimsCounted], &pbc); @@ -355,7 +356,7 @@ real Awh::applyBiasForcesAndUpdateBias(PbcType pbcType, numLambdaDimsCounted = 0; for (int d = 0; d < biasCts.bias_.ndim(); d++) { - if (!biasCts.bias_.dimParams()[d].isFepLambdaDimension()) + if (biasCts.bias_.dimParams()[d].isPullDimension()) { apply_external_pull_coord_force(pull_, biasCts.pullCoordIndex_[d - numLambdaDimsCounted], biasForce[d], masses, forceWithVirial); diff --git a/src/gromacs/applied_forces/awh/bias.cpp b/src/gromacs/applied_forces/awh/bias.cpp index 31bdf4f52b..5abd53402b 100644 --- a/src/gromacs/applied_forces/awh/bias.cpp +++ b/src/gromacs/applied_forces/awh/bias.cpp @@ -450,13 +450,6 @@ int Bias::writeToEnergySubblocks(t_enxsubblock* subblock) const return writer_->writeToEnergySubblocks(*this, subblock); } -bool Bias::isFepLambdaDimension(int dim) const -{ - GMX_ASSERT(dim < ndim(), "Requested dimension out of range."); - - return dimParams_[dim].isFepLambdaDimension(); -} - bool Bias::isSampleCoordStep(const int64_t step) const { return params_.isSampleCoordStep(step); diff --git a/src/gromacs/applied_forces/awh/bias.h b/src/gromacs/applied_forces/awh/bias.h index d034aea1cf..895bfe456a 100644 --- a/src/gromacs/applied_forces/awh/bias.h +++ b/src/gromacs/applied_forces/awh/bias.h @@ -359,15 +359,6 @@ public: [](const auto& dimParam) { return dimParam.isFepLambdaDimension(); }); } - /*! \brief Returns whether the specified dimension is a free energy lambda - * state dimension. - * - * \param[in] dim The dimension to check. - * - * \returns true if the specified dimension is a free energy lambda state dimension. - */ - bool isFepLambdaDimension(int dim) const; - /*! \brief * Returns whether we should sample the coordinate. * diff --git a/src/gromacs/applied_forces/awh/biasgrid.cpp b/src/gromacs/applied_forces/awh/biasgrid.cpp index f4db1606ce..0db229cd86 100644 --- a/src/gromacs/applied_forces/awh/biasgrid.cpp +++ b/src/gromacs/applied_forces/awh/biasgrid.cpp @@ -827,12 +827,12 @@ BiasGrid::BiasGrid(const std::vector& dimParams, const AwhDimParams* c_numPointsPerSigma >= 1.0, "The number of points per sigma should be at least 1.0 to get a uniformly " "covering the reaction using Gaussians"); - double pointDensity = std::sqrt(dimParams[d].betak) * c_numPointsPerSigma; + double pointDensity = std::sqrt(dimParams[d].pullDimParams().betak) * c_numPointsPerSigma; axis_.emplace_back(origin, end, period[d], pointDensity); } else { - axis_.emplace_back(origin, end, 0, dimParams[d].numFepLambdaStates, true); + axis_.emplace_back(origin, end, 0, dimParams[d].fepDimParams().numFepLambdaStates, true); } numPoints *= axis_[d].numPoints(); } diff --git a/src/gromacs/applied_forces/awh/biasparams.cpp b/src/gromacs/applied_forces/awh/biasparams.cpp index ab3b647496..96f1b5e67c 100644 --- a/src/gromacs/applied_forces/awh/biasparams.cpp +++ b/src/gromacs/applied_forces/awh/biasparams.cpp @@ -125,12 +125,12 @@ int64_t calcCheckCoveringInterval(const AwhParams& awhParams, for (size_t d = 0; d < gridAxis.size(); d++) { int numSamplesCover; - if (!dimParams[d].isFepLambdaDimension()) + if (dimParams[d].isPullDimension()) { GMX_RELEASE_ASSERT( - dimParams[d].betak > 0, + dimParams[d].pullDimParams().betak > 0, "Inverse temperature (beta) and force constant (k) should be positive."); - double sigma = 1.0 / std::sqrt(dimParams[d].betak); + double sigma = 1.0 / std::sqrt(dimParams[d].pullDimParams().betak); /* The additional sample is here because to cover a discretized axis of length sigma one needs two samples, one for each @@ -141,7 +141,7 @@ int64_t calcCheckCoveringInterval(const AwhParams& awhParams, } else { - numSamplesCover = dimParams[d].numFepLambdaStates; + numSamplesCover = dimParams[d].fepDimParams().numFepLambdaStates; } /* The minimum number of samples needed for simultaneously covering all axes is limited by the axis requiring most @@ -269,9 +269,11 @@ double getInitialHistogramSizeEstimate(const std::vector& dimParams, crossingTime += awhBiasParams.dimParams[d].diffusion / (axisLength * axisLength); /* The sigma of the Gaussian distribution in the umbrella */ double sigma = 1.; - if (dimParams[d].betak != 0) + if (dimParams[d].isPullDimension()) { - sigma /= std::sqrt(dimParams[d].betak); + GMX_RELEASE_ASSERT(dimParams[d].pullDimParams().betak != 0, + "beta*k cannot be zero"); + sigma /= std::sqrt(dimParams[d].pullDimParams().betak); } x.push_back(sigma / axisLength); } diff --git a/src/gromacs/applied_forces/awh/biasstate.cpp b/src/gromacs/applied_forces/awh/biasstate.cpp index 356cb1ac2b..a64e8e6038 100644 --- a/src/gromacs/applied_forces/awh/biasstate.cpp +++ b/src/gromacs/applied_forces/awh/biasstate.cpp @@ -247,7 +247,7 @@ double biasedLogWeightFromPoint(const std::vector& dimParams, { const int pointLambdaIndex = grid.point(pointIndex).coordValue[d]; const int gridpointLambdaIndex = grid.point(gridpointIndex).coordValue[d]; - logWeight -= dimParams[d].beta + logWeight -= dimParams[d].fepDimParams().beta * (neighborLambdaEnergies[pointLambdaIndex] - neighborLambdaEnergies[gridpointLambdaIndex]); } @@ -255,7 +255,7 @@ double biasedLogWeightFromPoint(const std::vector& dimParams, else { double dev = getDeviationFromPointAlongGridAxis(grid, d, pointIndex, value[d]); - logWeight -= 0.5 * dimParams[d].betak * dev * dev; + logWeight -= 0.5 * dimParams[d].pullDimParams().betak * dev * dev; } } } @@ -489,7 +489,7 @@ double BiasState::calcUmbrellaForceAndPotential(const std::vector& di { double deviation = getDeviationFromPointAlongGridAxis(grid, d, point, coordState_.coordValue()[d]); - double k = dimParams[d].k; + double k = dimParams[d].pullDimParams().k; /* Force from harmonic potential 0.5*k*dev^2 */ force[d] = -k * deviation; @@ -1006,7 +1006,8 @@ bool BiasState::isSamplingRegionCovered(const BiasParams& params, } else { - weightThreshold *= grid.axis(d).spacing() * std::sqrt(dimParams[d].betak * 0.5 * M_1_PI); + weightThreshold *= grid.axis(d).spacing() + * std::sqrt(dimParams[d].pullDimParams().betak * 0.5 * M_1_PI); } } diff --git a/src/gromacs/applied_forces/awh/dimparams.h b/src/gromacs/applied_forces/awh/dimparams.h index 41f23ac55a..d308a019a3 100644 --- a/src/gromacs/applied_forces/awh/dimparams.h +++ b/src/gromacs/applied_forces/awh/dimparams.h @@ -49,6 +49,7 @@ #ifndef GMX_AWH_DIMPARAMS_H #define GMX_AWH_DIMPARAMS_H +#include #include #include "gromacs/math/vectypes.h" @@ -70,39 +71,72 @@ typedef int awh_ivec[c_biasMaxNumDim]; */ struct DimParams { + //! Type for storing dimension parameters for pull type dimensions + struct PullDimParams + { + const double k; /**< Force constant (kJ/mol/nm^2) for each coordinate dimension. */ + const double betak; /**< Inverse variance (1/nm^2) for each coordinate dimension. */ + const double userCoordUnitsToInternal; /**< Conversion factor coordinate units. */ + }; + + //! Type for storing dimension parameters for free-energy lamdba type dimensions + struct FepDimParams + { + const double beta; /**< 1/(k_B T). */ + const int numFepLambdaStates; /**< Number of lambda points in this dimension. */ + }; + +private: + /*! \brief + * Private constructor called by public builder functions for PullDimParams and FepLambdaDimParams. + */ + DimParams(double conversionFactor, std::variant dimParams) : + dimParams(std::move(dimParams)), + userCoordUnitsToInternal(conversionFactor) + { + } + +public: /*! \brief - * Constructor. + * Builder function for pull dimension parameters. * * \param[in] conversionFactor Conversion factor from user coordinate units to bias internal * units (=DEG2RAD for angles). * \param[in] forceConstant The harmonic force constant. * \param[in] beta 1/(k_B T). */ - DimParams(double conversionFactor, double forceConstant, double beta) : - k(forceConstant), - beta(beta), - betak(beta * forceConstant), - userCoordUnitsToInternal(conversionFactor), - numFepLambdaStates(0) + static DimParams pullDimParams(double conversionFactor, double forceConstant, double beta) { + PullDimParams pullDimParams = { forceConstant, forceConstant * beta }; + + return DimParams(conversionFactor, pullDimParams); } /*! \brief - * Constructor for lambda dimension. + * Builder function for FEP lambda dimension parameters. * - * \param[in] forceConstant The harmonic force constant. - * \param[in] beta 1/(k_B T). * \param[in] numFepLambdaStates Number of lambda states in the system. + * \param[in] beta 1/(k_B T). */ - DimParams(double forceConstant, double beta, int numFepLambdaStates) : - k(forceConstant), - beta(beta), - betak(beta * forceConstant), - userCoordUnitsToInternal(1.0), - numFepLambdaStates(numFepLambdaStates) + static DimParams fepLambdaDimParams(int numFepLambdaStates, double beta) { + FepDimParams fepDimParams = { beta, numFepLambdaStates }; + + return DimParams(1.0, fepDimParams); } + //! Returns whether this dimension is coupled to a pull coordinate. + bool isPullDimension() const { return std::holds_alternative(dimParams); } + + //! Returns whether this dimension has lambda states and thereby is a dimension coupled to lambda. + bool isFepLambdaDimension() const { return std::holds_alternative(dimParams); } + + //! Returns pull dimension parameters, only call for pull dimensions + const PullDimParams& pullDimParams() const { return std::get(dimParams); } + + //! Returns FEP dimension parameters, only call for FEP dimensions + const FepDimParams& fepDimParams() const { return std::get(dimParams); } + /*! \brief Convert internal coordinate units to external, user coordinate units. * * \param[in] value Value to convert. @@ -117,17 +151,10 @@ struct DimParams */ double scaleUserInputToInternal(double value) const { return value * userCoordUnitsToInternal; } - /*! \brief Returns if this dimension has lambda states and thereby is a dimension coupled to lambda. - * - * \returns true if this dimension is related to the lambda state of the system. - */ - bool isFepLambdaDimension() const { return numFepLambdaStates > 0; } - - const double k; /**< Force constant (kJ/mol/nm^2) for each coordinate dimension. */ - const double beta; /**< 1/(k_B T). */ - const double betak; /**< Inverse variance (1/nm^2) for each coordinate dimension. */ - const double userCoordUnitsToInternal; /**< Conversion factor coordinate units. */ - const double numFepLambdaStates; /**< Number of lambda points in this dimension. */ + //! Parameters for pull dimensions, either type pull or free-energy lambda + const std::variant dimParams; + //! Conversion factor for ordinate units + const double userCoordUnitsToInternal; }; } // namespace gmx diff --git a/src/gromacs/applied_forces/awh/tests/bias.cpp b/src/gromacs/applied_forces/awh/tests/bias.cpp index 7d49ffdc80..c7b0cedadd 100644 --- a/src/gromacs/applied_forces/awh/tests/bias.cpp +++ b/src/gromacs/applied_forces/awh/tests/bias.cpp @@ -119,7 +119,7 @@ static AwhTestParameters getAwhTestParameters(int eawhgrowth, int eawhpotential) double k = 1000; int64_t seed = 93471803; - params.dimParams.emplace_back(convFactor, k, params.beta); + params.dimParams.push_back(DimParams::pullDimParams(convFactor, k, params.beta)); AwhParams& awhParams = params.awhParams; @@ -259,7 +259,7 @@ TEST_P(BiasTest, ForcesBiasPmf) * In taking this deviation we lose a lot of precision, so we should * compare against k*max(coord) instead of the instantaneous force. */ - const double kCoordMax = bias.dimParams()[0].k * coordMaxValue; + const double kCoordMax = bias.dimParams()[0].pullDimParams().k * coordMaxValue; constexpr int ulpTol = 10; diff --git a/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp b/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp index 78b84e95e8..4c03ef5e5f 100644 --- a/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp +++ b/src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp @@ -104,7 +104,7 @@ static void randomArrayFill(ArrayRef array, } //! Helper function to set up the C-style AWH parameters for the test -static AwhFepLambdaStateTestParameters getAwhTestParameters(int eawhgrowth, int eawhpotential) +static AwhFepLambdaStateTestParameters getAwhFepLambdaTestParameters(int eawhgrowth, int eawhpotential) { AwhFepLambdaStateTestParameters params; @@ -133,10 +133,9 @@ static AwhFepLambdaStateTestParameters getAwhTestParameters(int eawhgrowth, int awhBiasParams.shareGroup = 0; awhBiasParams.equilibrateHistogram = FALSE; - double k = 1000; int64_t seed = 93471803; - params.dimParams.emplace_back(k, params.beta, numLambdaStates); + params.dimParams.push_back(DimParams::fepLambdaDimParams(numLambdaStates, params.beta)); AwhParams& awhParams = params.awhParams; @@ -192,7 +191,8 @@ public: /* Set up a basic AWH setup with a single, 1D bias with parameters * such that we can measure the effects of different parameters. */ - const AwhFepLambdaStateTestParameters params = getAwhTestParameters(eawhgrowth, eawhpotential); + const AwhFepLambdaStateTestParameters params = + getAwhFepLambdaTestParameters(eawhgrowth, eawhpotential); seed_ = params.awhParams.seed; @@ -309,7 +309,7 @@ INSTANTIATE_TEST_CASE_P(WithParameters, TEST(BiasFepLambdaStateTest, DetectsCovering) { const AwhFepLambdaStateTestParameters params = - getAwhTestParameters(eawhgrowthEXP_LINEAR, eawhpotentialCONVOLVED); + getAwhFepLambdaTestParameters(eawhgrowthEXP_LINEAR, eawhpotentialCONVOLVED); const double mdTimeStep = 0.1; diff --git a/src/gromacs/applied_forces/awh/tests/biasgrid.cpp b/src/gromacs/applied_forces/awh/tests/biasgrid.cpp index 9203f6cfc6..9337d0632d 100644 --- a/src/gromacs/applied_forces/awh/tests/biasgrid.cpp +++ b/src/gromacs/applied_forces/awh/tests/biasgrid.cpp @@ -86,8 +86,8 @@ TEST(biasGridTest, neighborhood) /* Set up dimParams to get about 15 points along each dimension */ std::vector dimParams; - dimParams.emplace_back(conversionFactor, 1 / (beta * 0.7 * 0.7), beta); - dimParams.emplace_back(conversionFactor, 1 / (beta * 0.1 * 0.1), beta); + dimParams.push_back(DimParams::pullDimParams(conversionFactor, 1 / (beta * 0.7 * 0.7), beta)); + dimParams.push_back(DimParams::pullDimParams(conversionFactor, 1 / (beta * 0.1 * 0.1), beta)); BiasGrid grid(dimParams, awhDimParams.data()); diff --git a/src/gromacs/applied_forces/awh/tests/biasstate.cpp b/src/gromacs/applied_forces/awh/tests/biasstate.cpp index db11a9a5ca..a1e68b6460 100644 --- a/src/gromacs/applied_forces/awh/tests/biasstate.cpp +++ b/src/gromacs/applied_forces/awh/tests/biasstate.cpp @@ -138,8 +138,8 @@ public: const AwhParams& awhParams = params.awhParams; const AwhBiasParams& awhBiasParams = awhParams.awhBiasParams[0]; std::vector dimParams; - dimParams.emplace_back(1.0, 15.0, params.beta); - dimParams.emplace_back(1.0, 15.0, params.beta); + dimParams.push_back(DimParams::pullDimParams(1.0, 15.0, params.beta)); + dimParams.push_back(DimParams::pullDimParams(1.0, 15.0, params.beta)); BiasGrid grid(dimParams, awhBiasParams.dimParams); BiasParams biasParams(awhParams, awhBiasParams, dimParams, 1.0, 1.0, BiasParams::DisableUpdateSkips::no, 1, grid.axis(), 0); diff --git a/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_0.xml b/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_0.xml index 73dca47643..b5f24a1aea 100644 --- a/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_0.xml +++ b/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_0.xml @@ -388,8 +388,8 @@ 10.847706720169054 10.816769710338235 12.074335532499765 - 11.495530169773147 - 10.540556840057921 + 10.861002114951933 + 9.9060287852367068 11.452891705061662 11.452891705061662 12.407865034776886 @@ -433,20 +433,20 @@ 11.452891705061662 11.452891705061662 12.407865034776886 - 12.742029040098897 - 11.787055710383672 + 12.074335532499765 + 11.11936220278454 11.150299212615359 11.150299212615359 11.452891705061662 - 10.92143612837118 - 10.92143612837118 + 10.540556840057921 + 10.540556840057921 11.787055710383672 11.484463217937368 11.484463217937368 8.2701383275744256 7.9359743222524166 - 10.92143612837118 - 10.92143612837118 + 10.540556840057921 + 10.540556840057921 11.150299212615359 11.379053429351316 12.01580992711963 @@ -1017,40 +1017,40 @@ 16 - -2.9581412974089889 - -2.8246290310544016 - -2.8377550587114126 - -2.7807132483932633 - -2.7730438576965382 - -2.7530943926215756 - -2.7508149584848902 - -2.7469978091585223 - -2.7452501953880741 - -2.7434830854330015 - -2.7422859611327945 - -2.7423485956208657 - -2.7414859306831203 - -2.7399531430550184 - -2.7407368669517913 - -2.7401802010430738 + -2.9778075646516879 + -2.8306911400082684 + -2.8452452501030732 + -2.7818431701140449 + -2.773287416778349 + -2.7509964948610919 + -2.7484461855866056 + -2.7441738774779143 + -2.742217227445416 + -2.7402383329083655 + -2.7388974973295919 + -2.7389676556834073 + -2.7380013180793359 + -2.7362840769649939 + -2.7371621526557868 + -2.7365384787787761 16 - 9.795538595485068 - 9.6620263291304571 - 9.6751523567874607 - 9.6181105464693228 - 9.6104411557726053 - 9.5904916906976396 - 9.5882122565609738 - 9.5843951072345863 - 9.5826474934641475 - 9.5808803835090632 - 9.5796832592088723 - 9.5797458936969182 - 9.5788832287591763 - 9.5773504411310704 - 9.5781341650278762 - 9.577577499119128 + 9.7102598263208186 + 9.5631434016773866 + 9.5776975117721843 + 9.5142954317831574 + 9.5057396784474673 + 9.4834487565302208 + 9.4808984472557309 + 9.4766261391470401 + 9.4746694891145395 + 9.4726905945774931 + 9.4713497589987163 + 9.4714199173525184 + 9.4704535797484493 + 9.4687363386341357 + 9.4696144143248997 + 9.4689907404478859 diff --git a/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_1.xml b/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_1.xml index 189b92798a..6e66f40df6 100644 --- a/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_1.xml +++ b/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_1.xml @@ -388,8 +388,8 @@ 10.847706720169054 10.816769710338235 12.074335532499765 - 11.495530169773147 - 10.540556840057921 + 10.861002114951933 + 9.9060287852367068 11.452891705061662 11.452891705061662 12.407865034776886 @@ -433,20 +433,20 @@ 11.452891705061662 11.452891705061662 12.407865034776886 - 12.742029040098897 - 11.787055710383672 + 12.074335532499765 + 11.11936220278454 11.150299212615359 11.150299212615359 11.452891705061662 - 10.92143612837118 - 10.92143612837118 + 10.540556840057921 + 10.540556840057921 11.787055710383672 11.484463217937368 11.484463217937368 8.2701383275744256 7.9359743222524166 - 10.92143612837118 - 10.92143612837118 + 10.540556840057921 + 10.540556840057921 11.150299212615359 11.379053429351316 12.01580992711963 @@ -1017,40 +1017,40 @@ 16 - -2.9581412974089889 - -2.8246290310544016 - -2.8377550587114126 - -2.7807132483932633 - -2.7730438576965382 - -2.7530943926215756 - -2.7508149584848902 - -2.7469978091585223 - -2.7452501953880741 - -2.7434830854330015 - -2.7422859611327945 - -2.7423485956208657 - -2.7414859306831203 - -2.7399531430550184 - -2.7407368669517913 - -2.7401802010430738 + -2.9778075646516879 + -2.8306911400082684 + -2.8452452501030732 + -2.7818431701140449 + -2.773287416778349 + -2.7509964948610919 + -2.7484461855866056 + -2.7441738774779143 + -2.742217227445416 + -2.7402383329083655 + -2.7388974973295919 + -2.7389676556834073 + -2.7380013180793359 + -2.7362840769649939 + -2.7371621526557868 + -2.7365384787787761 16 - 9.795538595485068 - 9.6620263291304571 - 9.6751523567874607 - 9.6181105464693228 - 9.6104411557726053 - 9.5904916906976396 - 9.5882122565609738 - 9.5843951072345863 - 9.5826474934641475 - 9.5808803835090632 - 9.5796832592088723 - 9.5797458936969182 - 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a/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_5.xml b/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_5.xml index 1bb1ad6ab1..b9d1af21f6 100644 --- a/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_5.xml +++ b/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_5.xml @@ -388,8 +388,8 @@ 10.847706720169054 10.816769710338235 12.074335532499765 - 11.495530169773147 - 10.540556840057921 + 10.861002114951933 + 9.9060287852367068 11.452891705061662 11.452891705061662 12.407865034776886 @@ -438,15 +438,15 @@ 11.150299212615359 11.150299212615359 11.452891705061662 - 10.92143612837118 - 10.92143612837118 + 10.540556840057921 + 10.540556840057921 11.787055710383672 11.484463217937368 11.484463217937368 8.2701383275744256 7.9359743222524166 - 10.92143612837118 - 10.92143612837118 + 10.540556840057921 + 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