#include <algorithm>
#include "gromacs/domdec/domdec.h"
-#include "gromacs/ewald/pme-gather.h"
-#include "gromacs/ewald/pme-gpu-internal.h"
-#include "gromacs/ewald/pme-grid.h"
-#include "gromacs/ewald/pme-internal.h"
-#include "gromacs/ewald/pme-solve.h"
-#include "gromacs/ewald/pme-spread.h"
+#include "gromacs/ewald/pme_gather.h"
+#include "gromacs/ewald/pme_gpu_internal.h"
+#include "gromacs/ewald/pme_grid.h"
+#include "gromacs/ewald/pme_internal.h"
+#include "gromacs/ewald/pme_solve.h"
+#include "gromacs/ewald/pme_spread.h"
#include "gromacs/fft/parallel_3dfft.h"
#include "gromacs/gpu_utils/gpu_utils.h"
#include "gromacs/math/invertmatrix.h"
)
{
const index atomCount = coordinates.size();
- GMX_RELEASE_ASSERT(atomCount == charges.size(), "Mismatch in atom data");
+ GMX_RELEASE_ASSERT(atomCount == charges.ssize(), "Mismatch in atom data");
PmeSafePointer pmeSafe = pmeInitInternal(inputRec, mode, gpuInfo, pmeGpuProgram, atomCount, box);
pme_atomcomm_t *atc = nullptr;
{
pme_atomcomm_t *atc = &(pme->atc[0]);
const index atomCount = atc->n;
- GMX_RELEASE_ASSERT(forces.size() == atomCount, "Invalid force buffer size");
+ GMX_RELEASE_ASSERT(forces.ssize() == atomCount, "Invalid force buffer size");
const bool forceReductionWithInput = (inputTreatment == PmeForceOutputHandling::ReduceWithInput);
const real scale = 1.0;
const size_t threadIndex = 0;
const index atomCount = atc->n;
const index pmeOrder = pme->pme_order;
const index dimSize = pmeOrder * atomCount;
- GMX_RELEASE_ASSERT(dimSize == splineValues.size(), "Mismatch in spline data");
+ GMX_RELEASE_ASSERT(dimSize == splineValues.ssize(), "Mismatch in spline data");
real *splineBuffer = pmeGetSplineDataInternal(pme, type, dimIndex);
switch (mode)
{
const pme_atomcomm_t *atc = &(pme->atc[0]);
const index atomCount = atc->n;
- GMX_RELEASE_ASSERT(atomCount == gridLineIndices.size(), "Mismatch in gridline indices size");
+ GMX_RELEASE_ASSERT(atomCount == gridLineIndices.ssize(), "Mismatch in gridline indices size");
IVec paddedGridSizeUnused, gridSize(0, 0, 0);
pmeGetRealGridSizesInternal(pme, mode, gridSize, paddedGridSizeUnused);