Unit tests for PME spline parameter calculation and charge spreading on CPU.
Test 2 grid sizes, PME orders from 3 to 5, normal and triclinic boxes,
configurations of 1, 2 and 13 atoms.
Spline parameters, gridline indices and real-space grid are tested as outputs.
Change-Id: Ie2ece38c407ad957991f428ec2600c33bed9b78a
tiy = static_cast<int>(ty);
tiz = static_cast<int>(tz);
+#ifdef DEBUG
+ range_check(tix, 0, c_pmeNeighborUnitcellCount * nx);
+ range_check(tiy, 0, c_pmeNeighborUnitcellCount * ny);
+ range_check(tiz, 0, c_pmeNeighborUnitcellCount * nz);
+#endif
/* Because decomposition only occurs in x and y,
* we never have a fraction correction in z.
*/
const char *dimString[] = { "X", "Y", "Z" };
for (int i = 0; i < DIM; i++)
{
- checker.checkSequenceArray(gridSize[i], pme.get()->bsp_mod[i], dimString[i]);
+ checker.checkSequenceArray(gridSize[i], pme->bsp_mod[i], dimString[i]);
}
}
};
--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2016,2017, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
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+ * License along with GROMACS; if not, see
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+ */
+/*! \internal \file
+ * \brief
+ * Implements PME spline computation and charge spreading tests.
+ *
+ * \author Aleksei Iupinov <a.yupinov@gmail.com>
+ * \ingroup module_ewald
+ */
+
+#include "gmxpre.h"
+
+#include <string>
+
+#include <gmock/gmock.h>
+
+#include "gromacs/mdrunutility/mdmodules.h"
+#include "gromacs/mdtypes/inputrec.h"
+#include "gromacs/utility/stringutil.h"
+
+#include "testutils/refdata.h"
+#include "testutils/testasserts.h"
+
+#include "pmetestcommon.h"
+
+namespace gmx
+{
+namespace test
+{
+namespace
+{
+
+//! PME spline and spread code path being tested
+enum class PmeSplineAndSpreadOptions
+{
+ SplineOnly,
+ SpreadOnly,
+ SplineAndSpreadUnified
+};
+
+/*! \brief Convenience typedef of input parameters - unit cell box, PME interpolation order, grid dimensions,
+ * particle coordinates, particle charges
+ * TODO: consider inclusion of local grid offsets/sizes or PME nodes counts to test the PME DD
+ */
+typedef std::tuple<Matrix3x3, int, IVec, CoordinatesVector, ChargesVector> SplineAndSpreadInputParameters;
+
+/*! \brief Test fixture for testing both atom spline parameter computation and charge spreading.
+ * These 2 stages of PME are tightly coupled in the code.
+ */
+class PmeSplineAndSpreadTest : public ::testing::TestWithParam<SplineAndSpreadInputParameters>
+{
+ private:
+ //! Environment for getting the t_inputrec structure easily
+ MDModules mdModules_;
+
+ public:
+ //! Default constructor
+ PmeSplineAndSpreadTest() = default;
+ //! The test
+ void runTest()
+ {
+ /* Getting the input */
+ Matrix3x3 box;
+ int pmeOrder;
+ IVec gridSize;
+ CoordinatesVector coordinates;
+ ChargesVector charges;
+
+ std::tie(box, pmeOrder, gridSize, coordinates, charges) = GetParam();
+ const size_t atomCount = coordinates.size();
+
+ /* Storing the input where it's needed */
+ t_inputrec *inputRec = mdModules_.inputrec();
+ inputRec->nkx = gridSize[XX];
+ inputRec->nky = gridSize[YY];
+ inputRec->nkz = gridSize[ZZ];
+ inputRec->pme_order = pmeOrder;
+ inputRec->coulombtype = eelPME;
+
+ TestReferenceData refData;
+
+ const std::map<CodePath, std::string> modesToTest = {{CodePath::CPU, "CPU"}};
+ const std::map<PmeSplineAndSpreadOptions, std::string> optionsToTest = {{PmeSplineAndSpreadOptions::SplineAndSpreadUnified, "spline computation and charge spreading (fused)"},
+ {PmeSplineAndSpreadOptions::SplineOnly, "spline computation"},
+ {PmeSplineAndSpreadOptions::SpreadOnly, "charge spreading"}};
+ for (const auto &mode : modesToTest)
+ {
+ for (const auto &option : optionsToTest)
+ {
+ /* Describing the test uniquely in case it fails */
+
+ SCOPED_TRACE(formatString("Testing %s with %s for PME grid size %d %d %d"
+ ", order %d, %zu atoms",
+ option.second.c_str(), mode.second.c_str(),
+ gridSize[XX], gridSize[YY], gridSize[ZZ],
+ pmeOrder,
+ atomCount));
+
+ /* Running the test */
+
+ PmeSafePointer pmeSafe = pmeInitWithAtoms(inputRec, coordinates, charges, box);
+
+ const bool computeSplines = (option.first == PmeSplineAndSpreadOptions::SplineOnly) || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
+ const bool spreadCharges = (option.first == PmeSplineAndSpreadOptions::SpreadOnly) || (option.first == PmeSplineAndSpreadOptions::SplineAndSpreadUnified);
+
+ if (!computeSplines)
+ {
+ // Here we should set up the results of the spline computation so that the spread can run.
+ // What is lazy and works is running the separate spline so that it will set it up for us:
+ pmePerformSplineAndSpread(pmeSafe.get(), mode.first, true, false);
+ // We know that it is tested in another iteration.
+ // TODO: Clean alternative: read and set the reference gridline indices, spline params
+ }
+
+ pmePerformSplineAndSpread(pmeSafe.get(), mode.first, computeSplines, spreadCharges);
+
+ /* Outputs correctness check */
+ /* All tolerances were picked empirically for single precision on CPU */
+
+ TestReferenceChecker defaultChecker(refData.rootChecker());
+
+ const auto maxGridSize = std::max(std::max(gridSize[XX], gridSize[YY]), gridSize[ZZ]);
+ const auto ulpToleranceSplineValues = 2 * (pmeOrder - 2) * maxGridSize;
+ /* 2 is empiric, the rest follows from the amount of operations */
+
+ if (computeSplines)
+ {
+ const char *dimString[] = { "X", "Y", "Z" };
+
+ /* Spline values */
+ SCOPED_TRACE(formatString("Testing spline values with tolerance of %ld", ulpToleranceSplineValues));
+ TestReferenceChecker splineValuesChecker(defaultChecker.checkCompound("Splines", "Values"));
+ splineValuesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceSplineValues));
+ for (int i = 0; i < DIM; i++)
+ {
+ auto splineValuesDim = pmeGetSplineData(pmeSafe.get(), mode.first, PmeSplineDataType::Values, i);
+ splineValuesChecker.checkSequence(splineValuesDim.begin(), splineValuesDim.end(), dimString[i]);
+ }
+
+ /* Spline derivatives */
+ const auto ulpToleranceSplineDerivatives = 4 * ulpToleranceSplineValues;
+ /* 4 is just a wild guess since the derivatives are deltas of neighbor spline values which could differ greatly */
+ SCOPED_TRACE(formatString("Testing spline derivatives with tolerance of %ld", ulpToleranceSplineDerivatives));
+ TestReferenceChecker splineDerivativesChecker(defaultChecker.checkCompound("Splines", "Derivatives"));
+ splineDerivativesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceSplineDerivatives));
+ for (int i = 0; i < DIM; i++)
+ {
+ auto splineDerivativesDim = pmeGetSplineData(pmeSafe.get(), mode.first, PmeSplineDataType::Derivatives, i);
+ splineDerivativesChecker.checkSequence(splineDerivativesDim.begin(), splineDerivativesDim.end(), dimString[i]);
+ }
+
+ /* Particle gridline indices */
+ auto gridLineIndices = pmeGetGridlineIndices(pmeSafe.get(), mode.first);
+ defaultChecker.checkSequence(gridLineIndices.begin(), gridLineIndices.end(), "Gridline indices");
+ }
+
+ if (spreadCharges)
+ {
+ SparseGridValues nonZeroGridValues = pmeGetRealGrid(pmeSafe.get(), mode.first);
+
+ /* The wrapped grid */
+ TestReferenceChecker gridValuesChecker(defaultChecker.checkCompound("NonZeroGridValues", "RealSpaceGrid"));
+ const auto ulpToleranceGrid = 2 * ulpToleranceSplineValues * (int)(ceil(sqrt(atomCount)));
+ /* 2 is empiric; sqrt(atomCount) assumes all the input charges may spread onto the same cell */
+ SCOPED_TRACE(formatString("Testing grid values with tolerance of %ld", ulpToleranceGrid));
+ gridValuesChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpToleranceGrid));
+ for (const auto &point : nonZeroGridValues)
+ {
+ gridValuesChecker.checkReal(point.second, point.first.c_str());
+ }
+ }
+ }
+ }
+ }
+};
+
+
+/*! \brief Test for PME B-spline moduli computation */
+TEST_P(PmeSplineAndSpreadTest, ReproducesOutputs)
+{
+ EXPECT_NO_THROW(runTest());
+}
+
+/* Valid input instances */
+
+//! A couple of valid inputs for boxes.
+static std::vector<Matrix3x3> const sampleBoxes
+{
+ // normal box
+ Matrix3x3 {{
+ 8.0f, 0.0f, 0.0f,
+ 0.0f, 3.4f, 0.0f,
+ 0.0f, 0.0f, 2.0f
+ }},
+ // triclinic box
+ Matrix3x3 {{
+ 7.0f, 0.0f, 0.0f,
+ 0.0f, 3.1f, 0.0f,
+ 6.0f, 4.0f, 3.2f
+ }},
+};
+
+//! A couple of valid inputs for grid sizes.
+static std::vector<IVec> const sampleGridSizes
+{
+ IVec {
+ 16, 12, 14
+ },
+ IVec {
+ 19, 17, 11
+ }
+};
+
+//! Random charges
+static ChargesVector const sampleChargesFull
+{
+ 4.95f, 3.11f, 3.97f, 1.08f, 2.09f, 1.1f, 4.13f, 3.31f, 2.8f, 5.83f, 5.09f, 6.1f, 2.86f, 0.24f, 5.76f, 5.19f, 0.72f
+};
+//! 1 charge
+static ChargesVector const sampleCharges1(sampleChargesFull.begin(), sampleChargesFull.begin() + 1);
+//! 2 charges
+static ChargesVector const sampleCharges2(sampleChargesFull.begin() + 1, sampleChargesFull.begin() + 3);
+//! 13 charges
+static ChargesVector const sampleCharges13(sampleChargesFull.begin() + 3, sampleChargesFull.begin() + 16);
+
+//! Random coordinate vectors
+static CoordinatesVector const sampleCoordinatesFull
+{
+ {
+ 5.59f, 1.37f, 0.95f
+ }, {
+ 16.0f, 1.02f, 0.22f // 2 box lengths in x
+ }, {
+ 0.034f, 1.65f, 0.22f
+ }, {
+ 0.33f, 0.92f, 1.56f
+ }, {
+ 1.16f, 0.75f, 0.39f
+ }, {
+ 0.5f, 1.63f, 1.14f
+ }, {
+ 16.0001f, 1.52f, 1.19f // > 2 box lengths in x
+ }, {
+ 1.43f, 1.1f, 4.1f // > 2 box lengths in z
+ }, {
+ -1.08f, 1.19f, 0.08f // negative x
+ }, {
+ 1.6f, 0.93f, 0.53f
+ }, {
+ 1.32f, -1.48f, 0.16f // negative y
+ }, {
+ 0.87f, 0.0f, 0.33f
+ }, {
+ 0.95f, 7.7f, -0.48f // > 2 box lengths in y, negative z
+ }, {
+ 1.23f, 0.91f, 0.68f
+ }, {
+ 0.19f, 1.45f, 0.94f
+ }, {
+ 1.28f, 0.46f, 0.38f
+ }, {
+ 1.21f, 0.23f, 1.0f
+ }
+};
+//! 1 coordinate vector
+static CoordinatesVector const sampleCoordinates1(sampleCoordinatesFull.begin(), sampleCoordinatesFull.begin() + 1);
+//! 2 coordinate vectors
+static CoordinatesVector const sampleCoordinates2(sampleCoordinatesFull.begin() + 1, sampleCoordinatesFull.begin() + 3);
+//! 13 coordinate vectors
+static CoordinatesVector const sampleCoordinates13(sampleCoordinatesFull.begin() + 3, sampleCoordinatesFull.begin() + 16);
+
+//! moved out from instantiantions for readability
+auto inputBoxes = ::testing::ValuesIn(sampleBoxes);
+//! moved out from instantiantions for readability
+auto inputPmeOrders = ::testing::Range(3, 5 + 1);
+//! moved out from instantiantions for readability
+auto inputGridSizes = ::testing::ValuesIn(sampleGridSizes);
+
+/*! \brief Instantiation of the PME spline computation test with valid input and 1 atom */
+INSTANTIATE_TEST_CASE_P(SaneInput1, PmeSplineAndSpreadTest, ::testing::Combine(inputBoxes, inputPmeOrders, inputGridSizes,
+ ::testing::Values(sampleCoordinates1),
+ ::testing::Values(sampleCharges1)
+ ));
+/*! \brief Instantiation of the PME spline computation test with valid input and 2 atoms */
+INSTANTIATE_TEST_CASE_P(SaneInput2, PmeSplineAndSpreadTest, ::testing::Combine(inputBoxes, inputPmeOrders, inputGridSizes,
+ ::testing::Values(sampleCoordinates2),
+ ::testing::Values(sampleCharges2)
+ ));
+/*! \brief Instantiation of the PME spline computation test with valid input and 13 atoms */
+INSTANTIATE_TEST_CASE_P(SaneInput13, PmeSplineAndSpreadTest, ::testing::Combine(inputBoxes, inputPmeOrders, inputGridSizes,
+ ::testing::Values(sampleCoordinates13),
+ ::testing::Values(sampleCharges13)
+ ));
+}
+}
+}
#include "pmetestcommon.h"
+#include "gromacs/ewald/pme.h"
+#include "gromacs/ewald/pme-grid.h"
+#include "gromacs/ewald/pme-internal.h"
+#include "gromacs/ewald/pme-spread.h"
+#include "gromacs/fft/parallel_3dfft.h"
+#include "gromacs/math/invertmatrix.h"
+#include "gromacs/utility/exceptions.h"
+#include "gromacs/utility/gmxassert.h"
+#include "gromacs/utility/stringutil.h"
+
namespace gmx
{
namespace test
{
//! PME initialization - internal
-PmeSafePointer pmeInitInternal(const t_inputrec *inputRec, size_t atomCount)
+static PmeSafePointer pmeInitInternal(const t_inputrec *inputRec, size_t atomCount)
{
- gmx_pme_t *pmeDataRaw = NULL;
- gmx_pme_init(&pmeDataRaw, NULL, 1, 1, inputRec,
- atomCount, FALSE, FALSE, TRUE, 0.0, 0.0, 1);
+ gmx_pme_t *pmeDataRaw = nullptr;
+ gmx_pme_init(&pmeDataRaw, nullptr, 1, 1, inputRec,
+ atomCount, false, false, true, 0.0, 0.0, 1);
PmeSafePointer pme(pmeDataRaw); // taking ownership
return pme;
}
// hiding the fact that PME actually needs to know the number of atoms in advance
}
+//! PME initialization with atom data and system box
+PmeSafePointer pmeInitWithAtoms(const t_inputrec *inputRec,
+ const CoordinatesVector &coordinates,
+ const ChargesVector &charges,
+ const Matrix3x3 box
+ )
+{
+ const size_t atomCount = coordinates.size();
+ GMX_RELEASE_ASSERT(atomCount == charges.size(), "Mismatch in atom data");
+ PmeSafePointer pmeSafe = pmeInitInternal(inputRec, atomCount);
+ pme_atomcomm_t *atc = &(pmeSafe->atc[0]);
+ atc->x = const_cast<rvec *>(as_rvec_array(coordinates.data()));
+ atc->coefficient = const_cast<real *>(charges.data());
+ /* With decomposition there would be more boilerplate atc code here, e.g. do_redist_pos_coeffs */
+
+ // TODO get rid of this with proper matrix type
+ matrix boxTemp;
+ for (int i = 0; i < DIM; i++)
+ {
+ for (int j = 0; j < DIM; j++)
+ {
+ boxTemp[i][j] = box[i * DIM + j];
+ }
+ }
+ invertBoxMatrix(boxTemp, pmeSafe->recipbox);
+
+ return pmeSafe;
+}
+
+//! PME spline calculation and charge spreading
+void pmePerformSplineAndSpread(gmx_pme_t *pme, CodePath mode, // TODO const qualifiers
+ bool computeSplines, bool spreadCharges)
+{
+ GMX_RELEASE_ASSERT(pme != nullptr, "PME data is not initialized");
+ pme_atomcomm_t *atc = &(pme->atc[0]);
+ const size_t gridIndex = 0;
+ const bool computeSplinesForZeroCharges = true;
+ real *fftgrid = spreadCharges ? pme->fftgrid[gridIndex] : nullptr;
+ switch (mode)
+ {
+ case CodePath::CPU:
+ spread_on_grid(pme, atc, &pme->pmegrid[gridIndex], computeSplines, spreadCharges,
+ fftgrid, computeSplinesForZeroCharges, gridIndex);
+ if (spreadCharges && !pme->bUseThreads)
+ {
+ wrap_periodic_pmegrid(pme, pme->pmegrid[gridIndex].grid.grid);
+ copy_pmegrid_to_fftgrid(pme, pme->pmegrid[gridIndex].grid.grid, fftgrid, gridIndex);
+ }
+ break;
+
+ default:
+ GMX_THROW(InternalError("Test not implemented for this mode"));
+ }
+}
+
+//! Getting the internal spline data buffer pointer
+static real *pmeGetSplineDataInternal(const gmx_pme_t *pme, PmeSplineDataType type, int dimIndex)
+{
+ GMX_RELEASE_ASSERT((0 <= dimIndex) && (dimIndex < DIM), "Invalid dimension index");
+ const pme_atomcomm_t *atc = &(pme->atc[0]);
+ const size_t threadIndex = 0;
+ real *splineBuffer = nullptr;
+ switch (type)
+ {
+ case PmeSplineDataType::Values:
+ splineBuffer = atc->spline[threadIndex].theta[dimIndex];
+ break;
+
+ case PmeSplineDataType::Derivatives:
+ splineBuffer = atc->spline[threadIndex].dtheta[dimIndex];
+ break;
+
+ default:
+ GMX_THROW(InternalError("Unknown spline data type"));
+ }
+ return splineBuffer;
+}
+
+//! Getting the single dimension's spline values or derivatives
+SplineParamsVector pmeGetSplineData(const gmx_pme_t *pme, CodePath mode,
+ PmeSplineDataType type, int dimIndex)
+{
+ GMX_RELEASE_ASSERT(pme != nullptr, "PME data is not initialized");
+ const pme_atomcomm_t *atc = &(pme->atc[0]);
+ const size_t atomCount = atc->n;
+ const size_t pmeOrder = pme->pme_order;
+ const size_t dimSize = pmeOrder * atomCount;
+
+ real *sourceBuffer = pmeGetSplineDataInternal(pme, type, dimIndex);
+ SplineParamsVector result;
+ switch (mode)
+ {
+ case CodePath::CPU:
+ result = SplineParamsVector::fromArray(sourceBuffer, dimSize);
+ break;
+
+ default:
+ GMX_THROW(InternalError("Test not implemented for this mode"));
+ }
+ return result;
+}
+
+//! Getting the gridline indices
+GridLineIndicesVector pmeGetGridlineIndices(const gmx_pme_t *pme, CodePath mode)
+{
+ GMX_RELEASE_ASSERT(pme != nullptr, "PME data is not initialized");
+ const pme_atomcomm_t *atc = &(pme->atc[0]);
+ const size_t atomCount = atc->n;
+
+ GridLineIndicesVector gridLineIndices;
+ switch (mode)
+ {
+ case CodePath::CPU:
+ gridLineIndices = GridLineIndicesVector::fromArray(reinterpret_cast<IVec *>(atc->idx), atomCount);
+ break;
+
+ default:
+ GMX_THROW(InternalError("Test not implemented for this mode"));
+ }
+ return gridLineIndices;
+}
+
+//! Getting the real grid (spreading output of PmePerformSplineAndSpread())
+SparseGridValues pmeGetRealGrid(const gmx_pme_t *pme, CodePath mode)
+{
+ GMX_RELEASE_ASSERT(pme != nullptr, "PME data is not initialized");
+
+ SparseGridValues gridValues;
+ const size_t gridIndex = 0;
+ IVec gridSize, gridOffsetUnused, paddedGridSize;
+
+ switch (mode)
+ {
+ case CodePath::CPU:
+ gridValues.clear();
+
+ gmx_parallel_3dfft_real_limits(pme->pfft_setup[gridIndex], gridSize, gridOffsetUnused, paddedGridSize);
+ for (int ix = 0; ix < gridSize[XX]; ix++)
+ {
+ for (int iy = 0; iy < gridSize[YY]; iy++)
+ {
+ for (int iz = 0; iz < gridSize[ZZ]; iz++)
+ {
+ const size_t gridValueIndex = (ix * paddedGridSize[YY] + iy) * paddedGridSize[ZZ] + iz;
+ const real value = pme->fftgrid[gridIndex][gridValueIndex];
+ if (value != 0.0)
+ {
+ auto key = formatString("Cell %d %d %d", ix, iy, iz);
+ gridValues[key] = value;
+ }
+ }
+ }
+ }
+ break;
+
+ default:
+ GMX_THROW(InternalError("Test not implemented for this mode"));
+ }
+ return gridValues;
+}
+
}
}
#ifndef GMX_EWALD_PME_TEST_COMMON_H
#define GMX_EWALD_PME_TEST_COMMON_H
+#include <array>
+#include <map>
+#include <vector>
+
#include "gromacs/ewald/pme.h"
+#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/unique_cptr.h"
struct t_inputrec;
namespace test
{
+// Convenience typedefs
//! A safe pointer type for PME.
typedef gmx::unique_cptr<gmx_pme_t, gmx_pme_destroy> PmeSafePointer;
+//! Charges
+typedef std::vector<real> ChargesVector;
+//! Coordinates
+typedef std::vector<RVec> CoordinatesVector;
+//! Gridline indices
+typedef ConstArrayRef<IVec> GridLineIndicesVector;
+//! Type of spline data
+enum class PmeSplineDataType
+{
+ Values, // theta
+ Derivatives, //dtheta
+};
+/*! \brief Spline parameters (theta or dtheta).
+ * A reference to a single dimension's spline data; this means (atomCount * pmeOrder) values or derivatives.
+ */
+typedef ConstArrayRef<real> SplineParamsVector;
+//! Non-zero grid values; keys are string representations of the cells' 3d indices (IVec)
+typedef std::map<std::string, real> SparseGridValues;
+//! TODO: make proper C++ matrix for the whole Gromacs, get rid of this
+typedef std::array<real, DIM * DIM> Matrix3x3;
+//! PME code path being tested
+enum class CodePath
+{
+ CPU, // serial CPU code
+};
+
+// PME stages
//! Simple PME initialization based on input, no atom data; only good for testing the initialization stage
PmeSafePointer pmeInitEmpty(const t_inputrec *inputRec);
+//! PME initialization with atom data and system box
+PmeSafePointer pmeInitWithAtoms(const t_inputrec *inputRec,
+ const CoordinatesVector &coordinates,
+ const ChargesVector &charges,
+ const Matrix3x3 box
+ );
+//! PME spline computation and charge spreading
+void pmePerformSplineAndSpread(gmx_pme_t *pme, CodePath mode,
+ bool computeSplines, bool spreadCharges);
+
+// PME state getters
+
+//! Getting the single dimension's spline values or derivatives
+SplineParamsVector pmeGetSplineData(const gmx_pme_t *pme, CodePath mode,
+ PmeSplineDataType type, int dimIndex);
+
+//! Getting the gridline indices
+GridLineIndicesVector pmeGetGridlineIndices(const gmx_pme_t *pme, CodePath mode);
+
+//! Getting the real grid (spreading output of PmePerformSplineAndSpread())
+SparseGridValues pmeGetRealGrid(const gmx_pme_t *pme, CodePath mode);
}
}
+
#endif
--- /dev/null
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+ <Splines Name="Values">
+ <Sequence Name="X">
+ <Int Name="Length">39</Int>
+ <Real>0.057799991083145486</Real>
+ <Real>0.72439999160766533</Real>
+ <Real>0.21780001730918919</Real>
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biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff