*/
#include "gmxpre.h"
+#include "ewald.h"
+
#include <math.h>
#include <stdio.h>
-#include <stdlib.h>
-#include "gromacs/ewald/ewald-util.h"
#include "gromacs/legacyheaders/macros.h"
-#include "gromacs/legacyheaders/typedefs.h"
#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/legacyheaders/types/inputrec.h"
#include "gromacs/math/gmxcomplex.h"
-#include "gromacs/math/units.h"
#include "gromacs/math/vec.h"
-#include "gromacs/utility/fatalerror.h"
-#include "gromacs/utility/futil.h"
+#include "gromacs/math/vectypes.h"
#include "gromacs/utility/smalloc.h"
-#define TOL 2e-5
-
-struct ewald_tab
+struct gmx_ewald_tab_t
{
int nx, ny, nz, kmax;
cvec **eir;
t_complex *tab_xy, *tab_qxyz;
};
+void init_ewald_tab(struct gmx_ewald_tab_t **et, const t_inputrec *ir, FILE *fp)
+{
+ int n;
+ snew(*et, 1);
+ if (fp)
+ {
+ fprintf(fp, "Will do ordinary reciprocal space Ewald sum.\n");
+ }
-/* TODO: fix thread-safety */
+ (*et)->nx = ir->nkx+1;
+ (*et)->ny = ir->nky+1;
+ (*et)->nz = ir->nkz+1;
+ (*et)->kmax = max((*et)->nx, max((*et)->ny, (*et)->nz));
+ (*et)->eir = NULL;
+ (*et)->tab_xy = NULL;
+ (*et)->tab_qxyz = NULL;
+}
/* the other routines are in complex.h */
static t_complex conjmul(t_complex a, t_complex b)
return c;
}
-
-
-
static void tabulate_eir(int natom, rvec x[], int kmax, cvec **eir, rvec lll)
{
int i, j, m;
}
}
-void init_ewald_tab(ewald_tab_t *et, const t_inputrec *ir, FILE *fp)
-{
- int n;
-
- snew(*et, 1);
- if (fp)
- {
- fprintf(fp, "Will do ordinary reciprocal space Ewald sum.\n");
- }
-
- (*et)->nx = ir->nkx+1;
- (*et)->ny = ir->nky+1;
- (*et)->nz = ir->nkz+1;
- (*et)->kmax = max((*et)->nx, max((*et)->ny, (*et)->nz));
- (*et)->eir = NULL;
- (*et)->tab_xy = NULL;
- (*et)->tab_qxyz = NULL;
-}
-
-
-
real do_ewald(t_inputrec *ir,
rvec x[], rvec f[],
real chargeA[], real chargeB[],
t_commrec *cr, int natoms,
matrix lrvir, real ewaldcoeff,
real lambda, real *dvdlambda,
- ewald_tab_t et)
+ struct gmx_ewald_tab_t *et)
{
real factor = -1.0/(4*ewaldcoeff*ewaldcoeff);
real scaleRecip = 4.0*M_PI/(box[XX]*box[YY]*box[ZZ])*ONE_4PI_EPS0/ir->epsilon_r; /* 1/(Vol*e0) */
return energy;
}
+
+real ewald_charge_correction(t_commrec *cr, t_forcerec *fr, real lambda,
+ matrix box,
+ real *dvdlambda, tensor vir)
+
+{
+ real vol, fac, qs2A, qs2B, vc, enercorr;
+ int d;
+
+ if (MASTER(cr))
+ {
+ /* Apply charge correction */
+ vol = box[XX][XX]*box[YY][YY]*box[ZZ][ZZ];
+
+ fac = M_PI*ONE_4PI_EPS0/(fr->epsilon_r*2.0*vol*vol*sqr(fr->ewaldcoeff_q));
+
+ qs2A = fr->qsum[0]*fr->qsum[0];
+ qs2B = fr->qsum[1]*fr->qsum[1];
+
+ vc = (qs2A*(1 - lambda) + qs2B*lambda)*fac;
+
+ enercorr = -vol*vc;
+
+ *dvdlambda += -vol*(qs2B - qs2A)*fac;
+
+ for (d = 0; d < DIM; d++)
+ {
+ vir[d][d] += vc;
+ }
+
+ if (debug)
+ {
+ fprintf(debug, "Total charge correction: Vcharge=%g\n", enercorr);
+ }
+ }
+ else
+ {
+ enercorr = 0;
+ }
+
+ return enercorr;
+}
--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013,2014, 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.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+
+#ifndef GMX_EWALD_EWALD_H
+#define GMX_EWALD_EWALD_H
+
+#include <stdio.h>
+
+#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/legacyheaders/types/forcerec.h"
+#include "gromacs/legacyheaders/types/inputrec.h"
+#include "gromacs/math/vectypes.h"
+#include "gromacs/utility/real.h"
+
+#ifdef __cplusplus
+extern "C" {
+#endif
+
+/* Forward declaration of type for managing Ewald tables */
+struct gmx_ewald_tab_t;
+
+/*! \brief Initialize the tables used in the Ewald long-ranged part */
+void
+init_ewald_tab(struct gmx_ewald_tab_t **et, const t_inputrec *ir,
+ FILE *fp);
+
+/*! \brief Do the long-ranged part of an Ewald calculation */
+real
+do_ewald(t_inputrec *ir,
+ rvec x[], rvec f[],
+ real chargeA[], real chargeB[],
+ rvec box,
+ t_commrec *cr, int natoms,
+ matrix lrvir, real ewaldcoeff,
+ real lambda, real *dvdlambda,
+ struct gmx_ewald_tab_t *et);
+
+/*! \brief Calculate the correction to the Ewald sum, due to a net system
+ * charge.
+ *
+ * Should only be called on one thread. */
+real
+ewald_charge_correction(t_commrec *cr, t_forcerec *fr, real lambda, matrix box,
+ real *dvdlambda, tensor vir);
+
+#ifdef __cplusplus
+}
+#endif
+
+#endif
*/
#include "gmxpre.h"
-#include "ewald-util.h"
+#include "long-range-correction.h"
#include <math.h>
-#include <stdio.h>
#include "gromacs/legacyheaders/macros.h"
#include "gromacs/legacyheaders/names.h"
-#include "gromacs/legacyheaders/txtdump.h"
-#include "gromacs/legacyheaders/typedefs.h"
#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/legacyheaders/types/forcerec.h"
#include "gromacs/math/units.h"
#include "gromacs/math/utilities.h"
#include "gromacs/math/vec.h"
-#include "gromacs/utility/futil.h"
-#include "gromacs/utility/smalloc.h"
-
-real calc_ewaldcoeff_q(real rc, real dtol)
-{
- real x = 5, low, high;
- int n, i = 0;
-
-
- do
- {
- i++;
- x *= 2;
- }
- while (gmx_erfc(x*rc) > dtol);
-
- n = i+60; /* search tolerance is 2^-60 */
- low = 0;
- high = x;
- for (i = 0; i < n; i++)
- {
- x = (low+high)/2;
- if (gmx_erfc(x*rc) > dtol)
- {
- low = x;
- }
- else
- {
- high = x;
- }
- }
- return x;
-}
-
-static real ewald_function_lj(real x, real rc)
-{
- real xrc, xrc2, xrc4, factor;
- xrc = x*rc;
- xrc2 = xrc*xrc;
- xrc4 = xrc2*xrc2;
-#ifdef GMX_DOUBLE
- factor = exp(-xrc2)*(1 + xrc2 + xrc4/2.0);
-#else
- factor = expf(-xrc2)*(1 + xrc2 + xrc4/2.0);
-#endif
-
- return factor;
-}
-
-real calc_ewaldcoeff_lj(real rc, real dtol)
-{
- real x = 5, low, high;
- int n, i = 0;
-
- do
- {
- i++;
- x *= 2.0;
- }
- while (ewald_function_lj(x, rc) > dtol);
-
- n = i + 60; /* search tolerance is 2^-60 */
- low = 0;
- high = x;
- for (i = 0; i < n; ++i)
- {
- x = (low + high) / 2.0;
- if (ewald_function_lj(x, rc) > dtol)
- {
- low = x;
- }
- else
- {
- high = x;
- }
- }
- return x;
-}
void ewald_LRcorrection(int start, int end,
t_commrec *cr, int thread, t_forcerec *fr,
}
}
}
-
-real ewald_charge_correction(t_commrec *cr, t_forcerec *fr, real lambda,
- matrix box,
- real *dvdlambda, tensor vir)
-
-{
- real vol, fac, qs2A, qs2B, vc, enercorr;
- int d;
-
- if (MASTER(cr))
- {
- /* Apply charge correction */
- vol = box[XX][XX]*box[YY][YY]*box[ZZ][ZZ];
-
- fac = M_PI*ONE_4PI_EPS0/(fr->epsilon_r*2.0*vol*vol*sqr(fr->ewaldcoeff_q));
-
- qs2A = fr->qsum[0]*fr->qsum[0];
- qs2B = fr->qsum[1]*fr->qsum[1];
-
- vc = (qs2A*(1 - lambda) + qs2B*lambda)*fac;
-
- enercorr = -vol*vc;
-
- *dvdlambda += -vol*(qs2B - qs2A)*fac;
-
- for (d = 0; d < DIM; d++)
- {
- vir[d][d] += vc;
- }
-
- if (debug)
- {
- fprintf(debug, "Total charge correction: Vcharge=%g\n", enercorr);
- }
- }
- else
- {
- enercorr = 0;
- }
-
- return enercorr;
-}
* the research papers on the package. Check out http://www.gromacs.org.
*/
-#ifndef GMX_EWALD_EWALD_UTIL_H
-#define GMX_EWALD_EWALD_UTIL_H
+#ifndef GMX_EWALD_LONG_RANGE_CORRECTION_H
+#define GMX_EWALD_LONG_RANGE_CORRECTION_H
-#include <stdio.h>
-
-#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/legacyheaders/types/forcerec.h"
+#include "gromacs/math/vectypes.h"
+#include "gromacs/topology/block.h"
+#include "gromacs/utility/basedefinitions.h"
+#include "gromacs/utility/real.h"
#ifdef __cplusplus
extern "C" {
#endif
-/* Ewald related stuff */
-
-void
-init_ewald_tab(ewald_tab_t *et, const t_inputrec *ir,
- FILE *fp);
-/* initialize the ewald table (as found in the t_forcerec) */
-
-real
-calc_ewaldcoeff_q(real rc, real dtol);
-/* Determines the Ewald parameter, both for Ewald and PME */
-
-real calc_ewaldcoeff_lj(real rc, real dtol);
-/* Determines the Ewald parameters for LJ-PME */
-
-real
-do_ewald(t_inputrec *ir,
- rvec x[], rvec f[],
- real chargeA[], real chargeB[],
- rvec box,
- t_commrec *cr, int natoms,
- matrix lrvir, real ewaldcoeff,
- real lambda, real *dvdlambda,
- ewald_tab_t et);
-/* Do an Ewald calculation for the long range electrostatics. */
-
+/*! \brief Calculate long-range Ewald correction terms.
+ *
+ * For the group cutoff scheme (only), calculates the correction to
+ * the Ewald sums (electrostatic and/or LJ) due to pairs excluded from
+ * the long-ranged part.
+ *
+ * For both cutoff schemes, but only for Coulomb interactions,
+ * calculates correction for surface dipole terms. */
void
ewald_LRcorrection(int start, int end,
t_commrec *cr, int thread, t_forcerec *fr,
real *Vcorr_q, real *Vcorr_lj,
real lambda_q, real lambda_lj,
real *dvdlambda_q, real *dvdlambda_lj);
-/* Calculate the Long range correction to the Ewald sums,
- * electrostatic and/or LJ, due to excluded pairs and/or
- * surface dipole terms.
- */
-
-real
-ewald_charge_correction(t_commrec *cr, t_forcerec *fr, real lambda, matrix box,
- real *dvdlambda, tensor vir);
-/* Calculate the Long range correction to the Ewald sum,
- * due to a net system charge.
- * Should only be called on one thread.
- */
#ifdef __cplusplus
}
#include <algorithm>
#include "gromacs/commandline/pargs.h"
-#include "gromacs/ewald/ewald-util.h"
#include "gromacs/fileio/tpxio.h"
#include "gromacs/gmxana/gmx_ana.h"
#include "gromacs/legacyheaders/calcgrid.h"
#include "gromacs/legacyheaders/readinp.h"
#include "gromacs/legacyheaders/typedefs.h"
#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/math/calculate-ewald-splitting-coefficient.h"
#include "gromacs/math/units.h"
#include "gromacs/math/vec.h"
#include "gromacs/random/random.h"
#include <sys/types.h>
-#include "gromacs/ewald/ewald-util.h"
#include "gromacs/legacyheaders/macros.h"
#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/math/calculate-ewald-splitting-coefficient.h"
#include "gromacs/math/units.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdlib/nbnxn_consts.h"
} cginfo_mb_t;
-/* ewald table type */
-typedef struct ewald_tab *ewald_tab_t;
+/* Forward declaration of type for managing Ewald tables */
+struct gmx_ewald_tab_t;
typedef struct {
rvec *f;
tensor vir_lj_recip;
/* PME/Ewald stuff */
- gmx_bool bEwald;
- real ewaldcoeff_q;
- real ewaldcoeff_lj;
- ewald_tab_t ewald_table;
+ gmx_bool bEwald;
+ real ewaldcoeff_q;
+ real ewaldcoeff_lj;
+ struct gmx_ewald_tab_t *ewald_table;
/* Virial Stuff */
rvec *fshift;
gmx_install_headers(
3dtransforms.h
- gmxcomplex.h
+ calculate-ewald-splitting-coefficient.h
do_fit.h
+ gmxcomplex.h
units.h
utilities.h
vec.h
--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013,2014, 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.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+#include "gmxpre.h"
+
+#include "calculate-ewald-splitting-coefficient.h"
+
+#include <cmath>
+
+#include "gromacs/math/utilities.h"
+#include "gromacs/utility/real.h"
+
+real calc_ewaldcoeff_q(real rc, real rtol)
+{
+ real beta = 5, low, high;
+ int n, i = 0;
+
+ do
+ {
+ i++;
+ beta *= 2;
+ }
+ while (gmx_erfc(beta*rc) > rtol);
+
+ /* Do a binary search with tolerance 2^-60 */
+ n = i+60;
+ low = 0;
+ high = beta;
+ for (i = 0; i < n; i++)
+ {
+ beta = (low+high)/2;
+ if (gmx_erfc(beta*rc) > rtol)
+ {
+ low = beta;
+ }
+ else
+ {
+ high = beta;
+ }
+ }
+ return beta;
+}
+
+static real compute_lj_function(real beta, real rc)
+{
+ real xrc, xrc2, xrc4, result;
+ xrc = beta*rc;
+ xrc2 = xrc*xrc;
+ xrc4 = xrc2*xrc2;
+ result = std::exp(-xrc2)*(1 + xrc2 + xrc4/2.0);
+
+ return result;
+}
+
+real calc_ewaldcoeff_lj(real rc, real rtol)
+{
+ real beta = 5, low, high;
+ int n, i = 0;
+
+ do
+ {
+ i++;
+ beta *= 2.0;
+ }
+ while (compute_lj_function(beta, rc) > rtol);
+
+ /* Do a binary search with tolerance 2^-60 */
+ n = i + 60;
+ low = 0;
+ high = beta;
+ for (i = 0; i < n; ++i)
+ {
+ beta = (low + high) / 2.0;
+ if (compute_lj_function(beta, rc) > rtol)
+ {
+ low = beta;
+ }
+ else
+ {
+ high = beta;
+ }
+ }
+ return beta;
+}
--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013,2014, 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.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+/*! \file
+ *
+ * \brief Declares functions for computing Ewald splitting coefficients
+ *
+ * These belong in the maths module because they do simple maths and
+ * are used many parts of Gromacs.
+ *
+ * \author Mark Abraham <mark.j.abraham@gmail.com>
+ * \inpublicapi
+ */
+#ifndef GMX_MATH_CALCULATE_EWALD_SPLITTING_COEFFICIENT_H
+#define GMX_MATH_CALCULATE_EWALD_SPLITTING_COEFFICIENT_H
+
+#include "gromacs/utility/real.h"
+
+#ifdef __cplusplus
+extern "C" {
+#endif
+
+/*! \brief Computes the Ewald splitting coefficient for Coulomb
+ *
+ * Returns a value of beta that satisfies rtol > erfc(beta * rc)
+ * (and is very close to equality). That value is used the same way in
+ * all Coulomb-based Ewald methods.
+ *
+ * \param[in] rc Cutoff radius
+ * \param[in] rtol Required maximum value of the short-ranged
+ * potential at the cutoff (ie. ewald-rtol)
+ * \return The value of the splitting coefficient that
+ * produces the required dtol at rc.
+ */
+real
+calc_ewaldcoeff_q(real rc, real rtol);
+
+/*! \brief Computes the Ewald splitting coefficient for LJ
+ *
+ * Returns a value of beta that satisfies dtol > erfc(beta * rc) * (1
+ * + beta^2 * rc^2 + 0.5 * beta^4 * rc^4) (and is very close to
+ * equality), which is used in LJ-PME.
+ *
+ * \param[in] rc Cutoff radius
+ * \param[in] rtol Required maximum value of the short-ranged
+ * potential at the cutoff (ie. ewald-rtol-lj)
+ * \return The value of the splitting coefficient that
+ * produces the required dtol at rc.
+ */
+real
+calc_ewaldcoeff_lj(real rc, real rtol);
+
+#ifdef __cplusplus
+}
+#endif
+
+#endif
#include <string.h>
#include "gromacs/domdec/domdec.h"
-#include "gromacs/ewald/ewald-util.h"
+#include "gromacs/ewald/ewald.h"
+#include "gromacs/ewald/long-range-correction.h"
#include "gromacs/ewald/pme.h"
#include "gromacs/legacyheaders/gmx_omp_nthreads.h"
#include "gromacs/legacyheaders/macros.h"
#include <string.h>
#include "gromacs/domdec/domdec.h"
-#include "gromacs/ewald/ewald-util.h"
+#include "gromacs/ewald/ewald.h"
#include "gromacs/legacyheaders/copyrite.h"
#include "gromacs/legacyheaders/force.h"
#include "gromacs/legacyheaders/gmx_detect_hardware.h"
#include "gromacs/legacyheaders/typedefs.h"
#include "gromacs/legacyheaders/types/commrec.h"
#include "gromacs/legacyheaders/types/nbnxn_cuda_types_ext.h"
+#include "gromacs/math/calculate-ewald-splitting-coefficient.h"
#include "gromacs/math/units.h"
#include "gromacs/math/utilities.h"
#include "gromacs/math/vec.h"
#include "gromacs/domdec/domdec.h"
#include "gromacs/essentialdynamics/edsam.h"
-#include "gromacs/ewald/ewald-util.h"
#include "gromacs/ewald/pme.h"
#include "gromacs/fileio/tpxio.h"
#include "gromacs/gmxpreprocess/calc_verletbuf.h"
#include "gromacs/legacyheaders/sighandler.h"
#include "gromacs/legacyheaders/txtdump.h"
#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/math/calculate-ewald-splitting-coefficient.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdlib/nbnxn_consts.h"
#include "gromacs/mdlib/nbnxn_search.h"
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff