Make all do_force_lowlevel() input const

Change-Id: I6db7dda98c169aed5f253ab48f1ac62bf64a2ea9

diff --git a/src/gromacs/ewald/ewald.cpp b/src/gromacs/ewald/ewald.cpp
index a16f0599ab6f824ce43bf4d68becbe7a97412ed2..1f44debc33460fb0a38aef2e8a1de231c8bfb744 100644 (file)
--- a/src/gromacs/ewald/ewald.cpp
+++ b/src/gromacs/ewald/ewald.cpp
@@ -140,7 +140,7 @@ real do_ewald(const t_inputrec *ir,
               rvec              f[],
               const real        chargeA[],
               const real        chargeB[],
-              matrix            box,
+              const matrix      box,
               const t_commrec  *cr,
               int               natoms,
               matrix            lrvir,
@@ -320,9 +320,12 @@ real do_ewald(const t_inputrec *ir,
     return energy;
 }
 
-real ewald_charge_correction(const t_commrec *cr, t_forcerec *fr, real lambda,
-                             matrix box,
-                             real *dvdlambda, tensor vir)
+real ewald_charge_correction(const t_commrec  *cr,
+                             const t_forcerec *fr,
+                             const real        lambda,
+                             const matrix      box,
+                             real             *dvdlambda,
+                             tensor            vir)
 
 {
     real vol, fac, qs2A, qs2B, vc, enercorr;

diff --git a/src/gromacs/ewald/ewald.h b/src/gromacs/ewald/ewald.h
index 96faec983b5d491f7ec2409250448d5080ef124c..a75ceddc4790acee0a59c5a9844132b585ee4054 100644 (file)
--- a/src/gromacs/ewald/ewald.h
+++ b/src/gromacs/ewald/ewald.h
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2017,2018, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2017,2018,2019, 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.
@@ -89,7 +89,7 @@ do_ewald(const t_inputrec *ir,
          rvec              f[],
          const real        chargeA[],
          const real        chargeB[],
-         matrix            box,
+         const matrix      box,
          const t_commrec  *cr,
          int               natoms,
          matrix            lrvir,
@@ -103,7 +103,11 @@ do_ewald(const t_inputrec *ir,
  *
  * Should only be called on one thread. */
 real
-ewald_charge_correction(const t_commrec *cr, t_forcerec *fr, real lambda, matrix box,
-                        real *dvdlambda, tensor vir);
+ewald_charge_correction(const t_commrec  *cr,
+                        const t_forcerec *fr,
+                        real              lambda,
+                        const matrix      box,
+                        real             *dvdlambda,
+                        tensor            vir);
 
 #endif

diff --git a/src/gromacs/ewald/long_range_correction.cpp b/src/gromacs/ewald/long_range_correction.cpp
index ccaee83b82f7adad1716e0a11f68c0e2f1bb4910..3a4c14977b2fbb8a89cc950242ae5c5f7a85fb98 100644 (file)
--- a/src/gromacs/ewald/long_range_correction.cpp
+++ b/src/gromacs/ewald/long_range_correction.cpp
@@ -72,7 +72,8 @@ void ewald_LRcorrection(const int numAtomsLocal,
                         const real *chargeA, const real *chargeB,
                         gmx_bool bHaveChargePerturbed,
                         const rvec x[],
-                        matrix box, rvec mu_tot[],
+                        const matrix box,
+                        const rvec mu_tot[],
                         int ewald_geometry, real epsilon_surface,
                         rvec *f,
                         real *Vcorr_q,

diff --git a/src/gromacs/ewald/long_range_correction.h b/src/gromacs/ewald/long_range_correction.h
index 018ba9eb1565983d801f75f50661f4233634cce2..f7a79605854873843e2ac9a080d9456d3d0afbc2 100644 (file)
--- a/src/gromacs/ewald/long_range_correction.h
+++ b/src/gromacs/ewald/long_range_correction.h
@@ -72,7 +72,8 @@ ewald_LRcorrection(int numAtomsLocal,
                    const real *chargeA, const real *chargeB,
                    gmx_bool bHaveChargePerturbed,
                    const rvec x[],
-                   matrix box, rvec mu_tot[],
+                   const matrix box,
+                   const rvec mu_tot[],
                    int ewald_geometry, real epsilon_surface,
                    rvec *f,
                    real *Vcorr_q,

diff --git a/src/gromacs/ewald/pme.cpp b/src/gromacs/ewald/pme.cpp
index 7221c3b9a9f7e1b9d5af975faa19c15ee063ad6f..efe1738a78180204d12ee99d2dba3965062516a5 100644 (file)
--- a/src/gromacs/ewald/pme.cpp
+++ b/src/gromacs/ewald/pme.cpp
@@ -1121,7 +1121,7 @@ int gmx_pme_do(struct gmx_pme_t *pme,
                real chargeA[],  real chargeB[],
                real c6A[],      real c6B[],
                real sigmaA[],   real sigmaB[],
-               matrix box,      const t_commrec *cr,
+               const matrix box, const t_commrec *cr,
                int  maxshift_x, int maxshift_y,
                t_nrnb *nrnb,    gmx_wallcycle *wcycle,
                matrix vir_q,    matrix vir_lj,

diff --git a/src/gromacs/ewald/pme.h b/src/gromacs/ewald/pme.h
index 33d497d7c2b4644deab9dc09a0de3f38b48cf28c..4c1fae8e1d07a22111807fcf129377d126197360 100644 (file)
--- a/src/gromacs/ewald/pme.h
+++ b/src/gromacs/ewald/pme.h
@@ -180,7 +180,7 @@ int gmx_pme_do(struct gmx_pme_t *pme,
                real chargeA[],  real chargeB[],
                real c6A[],      real c6B[],
                real sigmaA[],   real sigmaB[],
-               matrix box,      const t_commrec *cr,
+               const matrix box, const t_commrec *cr,
                int  maxshift_x, int maxshift_y,
                t_nrnb *nrnb,    gmx_wallcycle *wcycle,
                matrix vir_q,    matrix vir_lj,

diff --git a/src/gromacs/listed_forces/listed_forces.cpp b/src/gromacs/listed_forces/listed_forces.cpp
index f4db0e4d98f08a66527a0b872d08df77a26670da..77557c51ff5ea67de428567e9d9bb0828df62165 100644 (file)
--- a/src/gromacs/listed_forces/listed_forces.cpp
+++ b/src/gromacs/listed_forces/listed_forces.cpp
@@ -793,7 +793,7 @@ void calc_listed_lambda(const t_idef *idef,
 
 void
 do_force_listed(struct gmx_wallcycle        *wcycle,
-                matrix                       box,
+                const matrix                 box,
                 const t_lambda              *fepvals,
                 const t_commrec             *cr,
                 const gmx_multisim_t        *ms,

diff --git a/src/gromacs/listed_forces/listed_forces.h b/src/gromacs/listed_forces/listed_forces.h
index 5d7999f8de475e350a59db4a94dc196a210da595..f5bb76fd95cd5600c94a672cb7a97a5f00474639 100644 (file)
--- a/src/gromacs/listed_forces/listed_forces.h
+++ b/src/gromacs/listed_forces/listed_forces.h
@@ -137,7 +137,7 @@ void calc_listed_lambda(const t_idef *idef,
  * on the set of listed interactions */
 void
 do_force_listed(struct gmx_wallcycle           *wcycle,
-                matrix                          box,
+                const matrix                    box,
                 const t_lambda                 *fepvals,
                 const t_commrec                *cr,
                 const gmx_multisim_t           *ms,

diff --git a/src/gromacs/mdlib/force.cpp b/src/gromacs/mdlib/force.cpp
index c708120f81727c988352b7d169eee6ac2d9f1aac..784e502aed0ec5b90a94a7b492affbba898240f8 100644 (file)
--- a/src/gromacs/mdlib/force.cpp
+++ b/src/gromacs/mdlib/force.cpp
@@ -106,17 +106,17 @@ void do_force_lowlevel(t_forcerec                   *fr,
                        t_nrnb                       *nrnb,
                        gmx_wallcycle_t               wcycle,
                        const t_mdatoms              *md,
-                       rvec                          x[],
+                       rvec                         *x,
                        history_t                    *hist,
                        rvec                         *forceForUseWithShiftForces,
                        gmx::ForceWithVirial         *forceWithVirial,
                        gmx_enerdata_t               *enerd,
                        t_fcdata                     *fcd,
-                       matrix                        box,
-                       real                         *lambda,
+                       const matrix                  box,
+                       const real                   *lambda,
                        const t_graph                *graph,
-                       rvec                          mu_tot[],
-                       int                           flags,
+                       const rvec                   *mu_tot,
+                       const int                     flags,
                        const DDBalanceRegionHandler &ddBalanceRegionHandler)
 {
     /* do QMMM first if requested */

diff --git a/src/gromacs/mdlib/force.h b/src/gromacs/mdlib/force.h
index 7a9653e5006ecc31b87d3babd498482fc9982aef..ca68d909d7f250fe83630654db5fd7052b9afae7 100644 (file)
--- a/src/gromacs/mdlib/force.h
+++ b/src/gromacs/mdlib/force.h
@@ -112,26 +112,27 @@ void do_force(FILE                                     *log,
  */
 
 
-void do_force_lowlevel(t_forcerec   *fr,
-                       const t_inputrec *ir,
-                       const t_idef *idef,
-                       const t_commrec *cr,
-                       const gmx_multisim_t *ms,
-                       t_nrnb       *nrnb,
-                       gmx_wallcycle *wcycle,
-                       const t_mdatoms *md,
-                       rvec         x[],
-                       history_t    *hist,
-                       rvec         f_shortrange[],
-                       gmx::ForceWithVirial *forceWithVirial,
-                       gmx_enerdata_t *enerd,
-                       t_fcdata     *fcd,
-                       matrix       box,
-                       real         *lambda,
-                       const t_graph *graph,
-                       rvec         mu_tot[2],
-                       int          flags,
-                       const DDBalanceRegionHandler &ddBalanceRegionHandler);
+void
+do_force_lowlevel(t_forcerec                   *fr,
+                  const t_inputrec             *ir,
+                  const t_idef                 *idef,
+                  const t_commrec              *cr,
+                  const gmx_multisim_t         *ms,
+                  t_nrnb                       *nrnb,
+                  gmx_wallcycle                *wcycle,
+                  const t_mdatoms              *md,
+                  rvec                         *x,
+                  history_t                    *hist,
+                  rvec                         *f_shortrange,
+                  gmx::ForceWithVirial         *forceWithVirial,
+                  gmx_enerdata_t               *enerd,
+                  t_fcdata                     *fcd,
+                  const matrix                  box,
+                  const real                   *lambda,
+                  const t_graph                *graph,
+                  const rvec                   *mu_tot,
+                  int                           flags,
+                  const DDBalanceRegionHandler &ddBalanceRegionHandler);
 /* Call all the force routines */
 
 #endif