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.

diff --git a/src/gromacs/applied_forces/awh/awh.cpp b/src/gromacs/applied_forces/awh/awh.cpp
index 490e7312cbaf1515bb43bb7e1a2f8b91e451c951..0f3c8c28b4c55c6e5436eaebb0bde15c06e469b5 100644 (file)
--- 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 31bdf4f52b9bcb4e0f15193615f12a106ea42aeb..5abd53402bb187a393970121244fb053d532b1ba 100644 (file)
--- 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 d034aea1cf0da6140f3e3d4dc61d5e2bf5162cd7..895bfe456aef5d1950291e564b5b1e15024c38ce 100644 (file)
--- 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 f4db1606ced956509df3a728a9e01c559fc0feaa..0db229cd865976a08fee9c177a3b168c057f7053 100644 (file)
--- 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>& 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 ab3b6474962ff4c977a2d1d8b321d74ee32aa6b9..96f1b5e67cdbb72420e3d347d5c7c5e0082e0fe4 100644 (file)
--- 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>& 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 356cb1ac2bf79de88d42c46ed3157e77e480a1e3..a64e8e6038d9cfc1dd383c41634c8a42c1aa9491 100644 (file)
--- 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>&  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>&  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<DimParams>& 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 41f23ac55a3d4ac54d08d327a111cb00921eb3f3..d308a019a3c37d13f2d3cc9dade9c2b8d5483764 100644 (file)
--- 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 <variant>
 #include <vector>
 
 #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<PullDimParams, FepDimParams> 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<PullDimParams>(dimParams); }
+
+    //! Returns whether this dimension has lambda states and thereby is a dimension coupled to lambda.
+    bool isFepLambdaDimension() const { return std::holds_alternative<FepDimParams>(dimParams); }
+
+    //! Returns pull dimension parameters, only call for pull dimensions
+    const PullDimParams& pullDimParams() const { return std::get<PullDimParams>(dimParams); }
+
+    //! Returns FEP dimension parameters, only call for FEP dimensions
+    const FepDimParams& fepDimParams() const { return std::get<FepDimParams>(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<PullDimParams, FepDimParams> 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 7d49ffdc80c6612a63947680d5660e6d73c492aa..c7b0cedadd6e0d7c277ced3e7f044566be455095 100644 (file)
--- 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 78b84e95e88f21e50dcd8a1923368694bcdb4150..4c03ef5e5f4d93eccc827a85e5fcbf8729cff537 100644 (file)
--- 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<double>           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 9203f6cfc60826f17f861bd9262c85e19631c6c9..9337d0632de0579ffe42d0fa2961e1c2eeca76f0 100644 (file)
--- 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;
-    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 db11a9a5ca8a553d93266b8f094e4c1a5b255efa..a1e68b6460b6cb5c287c2a326b3c55304de49806 100644 (file)
--- 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;
-        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 73dca4764310466a77cd34bfcfe4f0cbc4edbbba..b5f24a1aea6517abe20a279efd1f41356af9ee33 100644 (file)
--- 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 @@
     <Real>10.847706720169054</Real>
     <Real>10.816769710338235</Real>
     <Real>12.074335532499765</Real>
-    <Real>11.495530169773147</Real>
-    <Real>10.540556840057921</Real>
+    <Real>10.861002114951933</Real>
+    <Real>9.9060287852367068</Real>
     <Real>11.452891705061662</Real>
     <Real>11.452891705061662</Real>
     <Real>12.407865034776886</Real>
@@ -433,20 +433,20 @@
     <Real>11.452891705061662</Real>
     <Real>11.452891705061662</Real>
     <Real>12.407865034776886</Real>
-    <Real>12.742029040098897</Real>
-    <Real>11.787055710383672</Real>
+    <Real>12.074335532499765</Real>
+    <Real>11.11936220278454</Real>
     <Real>11.150299212615359</Real>
     <Real>11.150299212615359</Real>
     <Real>11.452891705061662</Real>
-    <Real>10.92143612837118</Real>
-    <Real>10.92143612837118</Real>
+    <Real>10.540556840057921</Real>
+    <Real>10.540556840057921</Real>
     <Real>11.787055710383672</Real>
     <Real>11.484463217937368</Real>
     <Real>11.484463217937368</Real>
     <Real>8.2701383275744256</Real>
     <Real>7.9359743222524166</Real>
-    <Real>10.92143612837118</Real>
-    <Real>10.92143612837118</Real>
+    <Real>10.540556840057921</Real>
+    <Real>10.540556840057921</Real>
     <Real>11.150299212615359</Real>
     <Real>11.379053429351316</Real>
     <Real>12.01580992711963</Real>
@@ -1017,40 +1017,40 @@
   </Sequence>
   <Sequence Name="PointBias">
     <Int Name="Length">16</Int>
-    <Real>-2.9581412974089889</Real>
-    <Real>-2.8246290310544016</Real>
-    <Real>-2.8377550587114126</Real>
-    <Real>-2.7807132483932633</Real>
-    <Real>-2.7730438576965382</Real>
-    <Real>-2.7530943926215756</Real>
-    <Real>-2.7508149584848902</Real>
-    <Real>-2.7469978091585223</Real>
-    <Real>-2.7452501953880741</Real>
-    <Real>-2.7434830854330015</Real>
-    <Real>-2.7422859611327945</Real>
-    <Real>-2.7423485956208657</Real>
-    <Real>-2.7414859306831203</Real>
-    <Real>-2.7399531430550184</Real>
-    <Real>-2.7407368669517913</Real>
-    <Real>-2.7401802010430738</Real>
+    <Real>-2.9778075646516879</Real>
+    <Real>-2.8306911400082684</Real>
+    <Real>-2.8452452501030732</Real>
+    <Real>-2.7818431701140449</Real>
+    <Real>-2.773287416778349</Real>
+    <Real>-2.7509964948610919</Real>
+    <Real>-2.7484461855866056</Real>
+    <Real>-2.7441738774779143</Real>
+    <Real>-2.742217227445416</Real>
+    <Real>-2.7402383329083655</Real>
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index 189b92798a32e1df7a025d343c7c02f5dc0b6554..6e66f40df6e4c0e19deb16b8f7a5257a1b17c508 100644 (file)
--- a/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_1.xml
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diff --git a/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_3.xml b/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_3.xml
index 52ac3d86f6ce3bc1c9fb834a011ae9dc245c5d40..e7b7c5a184bbd02ed460cc4cc98966318659c525 100644 (file)
--- a/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_3.xml
+++ b/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_3.xml
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index 797223a0c9f363b8034af77de34d62da03b2fd1c..af1d64bd7e23d626a42a305f30bdccec40262e9d 100644 (file)
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index 1bb1ad6ab1f834714b1fb11ca89fa0d20d0f89b7..b9d1af21f678de07e93f67b9c7195433d2aecca6 100644 (file)
--- a/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_5.xml
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diff --git a/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_6.xml b/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_6.xml
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diff --git a/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_7.xml b/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_7.xml
index aa6df74683f6c9a47acee01e2008fc392674d5da..160034e1b11e956c95b0da678378ef2b4edac96a 100644 (file)
--- a/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_7.xml
+++ b/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasFepLambdaStateTest_ForcesBiasPmf_7.xml
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