From a7929445eb4fb5e29451dd3ee6ad759f24af78d3 Mon Sep 17 00:00:00 2001 From: ejjordan Date: Fri, 21 Feb 2020 18:10:02 +0100 Subject: [PATCH] Use more forward declarations to removed header dependencies Change-Id: I6a5706c8380c8d630ccc854f617206f6b66e7907 --- src/gromacs/coordinateio/coordinatefile.cpp | 4 +++- src/gromacs/coordinateio/coordinatefile.h | 15 ++++++++------- src/gromacs/coordinateio/tests/setatoms.cpp | 3 ++- src/gromacs/coordinateio/tests/setbothtime.cpp | 3 ++- src/gromacs/coordinateio/tests/setstarttime.cpp | 3 ++- src/gromacs/coordinateio/tests/settimestep.cpp | 3 ++- src/gromacs/domdec/domdec_topology.cpp | 2 ++ src/gromacs/domdec/mdsetup.cpp | 2 ++ src/gromacs/domdec/partition.cpp | 1 + src/gromacs/ewald/ewald.cpp | 1 + src/gromacs/ewald/long_range_correction.cpp | 1 + src/gromacs/ewald/pme.h | 1 - src/gromacs/ewald/pme_load_balancing.cpp | 3 +++ src/gromacs/ewald/pme_load_balancing.h | 6 ++++-- src/gromacs/gmxana/gmx_disre.cpp | 1 + src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp | 2 ++ src/gromacs/gmxlib/nonbonded/nb_free_energy.h | 4 ++-- src/gromacs/gmxlib/nonbonded/nb_kernel.h | 3 +-- src/gromacs/gmxpreprocess/readpull.cpp | 1 + src/gromacs/listed_forces/gpubondedkernels.cu | 2 ++ src/gromacs/listed_forces/listed_forces.cpp | 1 + src/gromacs/listed_forces/pairs.cpp | 3 +++ src/gromacs/listed_forces/pairs.h | 1 - src/gromacs/mdlib/dispersioncorrection.cpp | 3 ++- src/gromacs/mdlib/force.cpp | 1 + src/gromacs/mdlib/force.h | 2 +- src/gromacs/mdlib/forcerec.cpp | 2 ++ src/gromacs/mdlib/forcerec.h | 9 +++++---- src/gromacs/mdlib/md_support.cpp | 1 + src/gromacs/mdlib/mdatoms.cpp | 1 + src/gromacs/mdlib/mdatoms.h | 2 +- src/gromacs/mdlib/sim_util.cpp | 4 ++++ src/gromacs/mdlib/update.cpp | 1 + src/gromacs/mdlib/vcm.cpp | 1 + src/gromacs/mdlib/vcm.h | 1 - src/gromacs/mdlib/wall.cpp | 1 + src/gromacs/mdrun/minimize.cpp | 4 ++++ src/gromacs/mdrun/runner.cpp | 4 ++++ src/gromacs/mdrun/shellfc.cpp | 1 + src/gromacs/mdrun/tpi.cpp | 2 ++ src/gromacs/mdtypes/forcerec.h | 2 -- .../modularsimulator/computeglobalselement.cpp | 1 + src/gromacs/modularsimulator/energyelement.cpp | 1 + src/gromacs/modularsimulator/forceelement.cpp | 3 ++- .../freeenergyperturbationelement.cpp | 3 ++- src/gromacs/modularsimulator/modularsimulator.cpp | 2 ++ .../modularsimulator/parrinellorahmanbarostat.cpp | 3 ++- .../modularsimulator/pmeloadbalancehelper.cpp | 1 + src/gromacs/modularsimulator/propagator.cpp | 3 ++- src/gromacs/modularsimulator/shellfcelement.cpp | 1 + src/gromacs/nbnxm/gpu_data_mgmt.h | 2 +- src/gromacs/nbnxm/kerneldispatch.cpp | 1 + .../nbnxm/kernels_reference/kernel_gpu_ref.cpp | 1 + .../nbnxm/kernels_reference/kernel_gpu_ref.h | 3 ++- src/gromacs/nbnxm/nbnxm_setup.cpp | 1 + src/gromacs/tables/forcetable.cpp | 1 + src/gromacs/tables/forcetable.h | 8 +++++--- .../trajectoryanalysis/modules/convert_trj.cpp | 3 ++- .../modules/extract_cluster.cpp | 3 ++- 59 files changed, 108 insertions(+), 41 deletions(-) diff --git a/src/gromacs/coordinateio/coordinatefile.cpp b/src/gromacs/coordinateio/coordinatefile.cpp index 8bc9224ac2..09fc9733c1 100644 --- a/src/gromacs/coordinateio/coordinatefile.cpp +++ b/src/gromacs/coordinateio/coordinatefile.cpp @@ -41,16 +41,18 @@ * \ingroup module_coordinateio */ - #include "gmxpre.h" #include "coordinatefile.h" #include +#include "gromacs/options.h" #include "gromacs/coordinateio/outputadapters.h" #include "gromacs/coordinateio/requirements.h" +#include "gromacs/fileio/trxio.h" #include "gromacs/math/vec.h" +#include "gromacs/topology/mtop_util.h" #include "gromacs/trajectory/trajectoryframe.h" #include "gromacs/utility/exceptions.h" diff --git a/src/gromacs/coordinateio/coordinatefile.h b/src/gromacs/coordinateio/coordinatefile.h index dfd8227573..86dcc9b4ab 100644 --- a/src/gromacs/coordinateio/coordinatefile.h +++ b/src/gromacs/coordinateio/coordinatefile.h @@ -1,7 +1,7 @@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 2019, by the GROMACS development team, led by + * Copyright (c) 2019,2020, 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. @@ -43,20 +43,21 @@ #ifndef GMX_COORDINATEIO_COORDINATEFILE_H #define GMX_COORDINATEIO_COORDINATEFILE_H -#include +#include #include #include "gromacs/coordinateio/ioutputadapter.h" #include "gromacs/coordinateio/outputadaptercontainer.h" -#include "gromacs/fileio/filetypes.h" -#include "gromacs/fileio/trxio.h" -#include "gromacs/selection/selection.h" -#include "gromacs/topology/mtop_util.h" -#include "gromacs/topology/topology.h" +#include "gromacs/math/vectypes.h" +#include "gromacs/topology/atoms.h" + +struct gmx_mtop_t; +struct t_trxstatus; namespace gmx { +class Selection; class TrajectoryFrameWriter; struct OutputRequirements; diff --git a/src/gromacs/coordinateio/tests/setatoms.cpp b/src/gromacs/coordinateio/tests/setatoms.cpp index 79ac2ad7b2..eff560c9d5 100644 --- a/src/gromacs/coordinateio/tests/setatoms.cpp +++ b/src/gromacs/coordinateio/tests/setatoms.cpp @@ -1,7 +1,7 @@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 2019, by the GROMACS development team, led by + * Copyright (c) 2019,2020, 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. @@ -47,6 +47,7 @@ #include #include "gromacs/coordinateio/outputadapters/setatoms.h" +#include "gromacs/fileio/trxio.h" #include "gromacs/trajectory/trajectoryframe.h" #include "gromacs/trajectoryanalysis/topologyinformation.h" diff --git a/src/gromacs/coordinateio/tests/setbothtime.cpp b/src/gromacs/coordinateio/tests/setbothtime.cpp index b015ef7a6b..3463cc9465 100644 --- a/src/gromacs/coordinateio/tests/setbothtime.cpp +++ b/src/gromacs/coordinateio/tests/setbothtime.cpp @@ -1,7 +1,7 @@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 2019, by the GROMACS development team, led by + * Copyright (c) 2019,2020, 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. @@ -48,6 +48,7 @@ #include "gromacs/coordinateio/outputadapters/setstarttime.h" #include "gromacs/coordinateio/outputadapters/settimestep.h" +#include "gromacs/fileio/trxio.h" #include "gromacs/trajectory/trajectoryframe.h" #include "gromacs/coordinateio/tests/coordinate_test.h" diff --git a/src/gromacs/coordinateio/tests/setstarttime.cpp b/src/gromacs/coordinateio/tests/setstarttime.cpp index 5c22753c4d..8559c767de 100644 --- a/src/gromacs/coordinateio/tests/setstarttime.cpp +++ b/src/gromacs/coordinateio/tests/setstarttime.cpp @@ -1,7 +1,7 @@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 2019, by the GROMACS development team, led by + * Copyright (c) 2019,2020, 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. @@ -47,6 +47,7 @@ #include #include "gromacs/coordinateio/outputadapters/setstarttime.h" +#include "gromacs/fileio/trxio.h" #include "gromacs/trajectory/trajectoryframe.h" #include "gromacs/coordinateio/tests/coordinate_test.h" diff --git a/src/gromacs/coordinateio/tests/settimestep.cpp b/src/gromacs/coordinateio/tests/settimestep.cpp index cf2a9924ea..ed24859c9b 100644 --- a/src/gromacs/coordinateio/tests/settimestep.cpp +++ b/src/gromacs/coordinateio/tests/settimestep.cpp @@ -1,7 +1,7 @@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 2019, by the GROMACS development team, led by + * Copyright (c) 2019,2020, 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. @@ -47,6 +47,7 @@ #include #include "gromacs/coordinateio/outputadapters/settimestep.h" +#include "gromacs/fileio/trxio.h" #include "gromacs/trajectory/trajectoryframe.h" #include "gromacs/coordinateio/tests/coordinate_test.h" diff --git a/src/gromacs/domdec/domdec_topology.cpp b/src/gromacs/domdec/domdec_topology.cpp index e8fa082df4..c34831c515 100644 --- a/src/gromacs/domdec/domdec_topology.cpp +++ b/src/gromacs/domdec/domdec_topology.cpp @@ -61,7 +61,9 @@ #include "gromacs/math/vec.h" #include "gromacs/mdlib/forcerec.h" #include "gromacs/mdlib/gmx_omp_nthreads.h" +#include "gromacs/mdlib/vsite.h" #include "gromacs/mdtypes/commrec.h" +#include "gromacs/mdtypes/forcerec.h" #include "gromacs/mdtypes/inputrec.h" #include "gromacs/mdtypes/md_enums.h" #include "gromacs/mdtypes/mdatom.h" diff --git a/src/gromacs/domdec/mdsetup.cpp b/src/gromacs/domdec/mdsetup.cpp index 24edea6acb..79fe29abbc 100644 --- a/src/gromacs/domdec/mdsetup.cpp +++ b/src/gromacs/domdec/mdsetup.cpp @@ -46,6 +46,8 @@ #include "gromacs/mdtypes/commrec.h" #include "gromacs/mdtypes/forcerec.h" #include "gromacs/mdtypes/inputrec.h" +#include "gromacs/mdtypes/interaction_const.h" +#include "gromacs/mdtypes/mdatom.h" #include "gromacs/pbcutil/mshift.h" #include "gromacs/pbcutil/pbc.h" #include "gromacs/topology/mtop_util.h" diff --git a/src/gromacs/domdec/partition.cpp b/src/gromacs/domdec/partition.cpp index 6cd6d56e25..0d034175bd 100644 --- a/src/gromacs/domdec/partition.cpp +++ b/src/gromacs/domdec/partition.cpp @@ -75,6 +75,7 @@ #include "gromacs/mdtypes/forcerec.h" #include "gromacs/mdtypes/inputrec.h" #include "gromacs/mdtypes/md_enums.h" +#include "gromacs/mdtypes/mdatom.h" #include "gromacs/mdtypes/nblist.h" #include "gromacs/mdtypes/state.h" #include "gromacs/nbnxm/nbnxm.h" diff --git a/src/gromacs/ewald/ewald.cpp b/src/gromacs/ewald/ewald.cpp index bd05737192..6e089c2b99 100644 --- a/src/gromacs/ewald/ewald.cpp +++ b/src/gromacs/ewald/ewald.cpp @@ -66,6 +66,7 @@ #include "gromacs/mdtypes/commrec.h" #include "gromacs/mdtypes/forcerec.h" #include "gromacs/mdtypes/inputrec.h" +#include "gromacs/mdtypes/interaction_const.h" #include "gromacs/mdtypes/md_enums.h" #include "gromacs/utility/fatalerror.h" #include "gromacs/utility/smalloc.h" diff --git a/src/gromacs/ewald/long_range_correction.cpp b/src/gromacs/ewald/long_range_correction.cpp index 532be50cd9..b62a25e58c 100644 --- a/src/gromacs/ewald/long_range_correction.cpp +++ b/src/gromacs/ewald/long_range_correction.cpp @@ -49,6 +49,7 @@ #include "gromacs/mdtypes/commrec.h" #include "gromacs/mdtypes/forcerec.h" #include "gromacs/mdtypes/inputrec.h" +#include "gromacs/mdtypes/interaction_const.h" #include "gromacs/mdtypes/md_enums.h" #include "gromacs/utility/fatalerror.h" #include "gromacs/utility/gmxassert.h" diff --git a/src/gromacs/ewald/pme.h b/src/gromacs/ewald/pme.h index 7ead72cdcc..857e30549a 100644 --- a/src/gromacs/ewald/pme.h +++ b/src/gromacs/ewald/pme.h @@ -54,7 +54,6 @@ #include "gromacs/gpu_utils/devicebuffer_datatype.h" #include "gromacs/gpu_utils/gpu_macros.h" #include "gromacs/math/vectypes.h" -#include "gromacs/timing/walltime_accounting.h" #include "gromacs/utility/arrayref.h" #include "gromacs/utility/basedefinitions.h" #include "gromacs/utility/real.h" diff --git a/src/gromacs/ewald/pme_load_balancing.cpp b/src/gromacs/ewald/pme_load_balancing.cpp index f6bfccd948..4bbb44b91d 100644 --- a/src/gromacs/ewald/pme_load_balancing.cpp +++ b/src/gromacs/ewald/pme_load_balancing.cpp @@ -65,13 +65,16 @@ #include "gromacs/mdlib/dispersioncorrection.h" #include "gromacs/mdlib/forcerec.h" #include "gromacs/mdtypes/commrec.h" +#include "gromacs/mdtypes/forcerec.h" #include "gromacs/mdtypes/inputrec.h" +#include "gromacs/mdtypes/interaction_const.h" #include "gromacs/mdtypes/md_enums.h" #include "gromacs/mdtypes/state.h" #include "gromacs/nbnxm/gpu_data_mgmt.h" #include "gromacs/nbnxm/nbnxm.h" #include "gromacs/pbcutil/pbc.h" #include "gromacs/timing/wallcycle.h" +#include "gromacs/timing/walltime_accounting.h" #include "gromacs/utility/cstringutil.h" #include "gromacs/utility/fatalerror.h" #include "gromacs/utility/gmxassert.h" diff --git a/src/gromacs/ewald/pme_load_balancing.h b/src/gromacs/ewald/pme_load_balancing.h index 9c45fde828..bb98635ca2 100644 --- a/src/gromacs/ewald/pme_load_balancing.h +++ b/src/gromacs/ewald/pme_load_balancing.h @@ -47,13 +47,15 @@ #ifndef GMX_EWALD_PME_LOAD_BALANCING_H #define GMX_EWALD_PME_LOAD_BALANCING_H -#include "gromacs/mdtypes/forcerec.h" -#include "gromacs/mdtypes/interaction_const.h" +#include "gromacs/math/vectypes.h" #include "gromacs/timing/wallcycle.h" struct nonbonded_verlet_t; struct t_commrec; +struct t_forcerec; struct t_inputrec; +struct interaction_const_t; +struct gmx_pme_t; class t_state; namespace gmx diff --git a/src/gromacs/gmxana/gmx_disre.cpp b/src/gromacs/gmxana/gmx_disre.cpp index 5aee92a348..70fa6e5480 100644 --- a/src/gromacs/gmxana/gmx_disre.cpp +++ b/src/gromacs/gmxana/gmx_disre.cpp @@ -63,6 +63,7 @@ #include "gromacs/mdtypes/fcdata.h" #include "gromacs/mdtypes/inputrec.h" #include "gromacs/mdtypes/md_enums.h" +#include "gromacs/mdtypes/mdatom.h" #include "gromacs/pbcutil/ishift.h" #include "gromacs/pbcutil/mshift.h" #include "gromacs/pbcutil/pbc.h" diff --git a/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp b/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp index 7785ab657a..e84bdaf037 100644 --- a/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp +++ b/src/gromacs/gmxlib/nonbonded/nb_free_energy.cpp @@ -50,7 +50,9 @@ #include "gromacs/math/vec.h" #include "gromacs/mdtypes/forceoutput.h" #include "gromacs/mdtypes/forcerec.h" +#include "gromacs/mdtypes/interaction_const.h" #include "gromacs/mdtypes/md_enums.h" +#include "gromacs/mdtypes/mdatom.h" #include "gromacs/simd/simd.h" #include "gromacs/utility/fatalerror.h" diff --git a/src/gromacs/gmxlib/nonbonded/nb_free_energy.h b/src/gromacs/gmxlib/nonbonded/nb_free_energy.h index 75070022ee..ee78e7fe02 100644 --- a/src/gromacs/gmxlib/nonbonded/nb_free_energy.h +++ b/src/gromacs/gmxlib/nonbonded/nb_free_energy.h @@ -3,7 +3,7 @@ * * Copyright (c) 1991-2000, University of Groningen, The Netherlands. * Copyright (c) 2001-2008, The GROMACS development team. - * Copyright (c) 2013,2014,2015,2018,2019, by the GROMACS development team, led by + * Copyright (c) 2013,2014,2015,2018,2019,2020, 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. @@ -41,10 +41,10 @@ #include "gromacs/gmxlib/nrnb.h" #include "gromacs/gmxlib/nonbonded/nb_kernel.h" #include "gromacs/math/vectypes.h" -#include "gromacs/mdtypes/mdatom.h" #include "gromacs/mdtypes/nblist.h" struct t_forcerec; +struct t_mdatoms; namespace gmx { class ForceWithShiftForces; diff --git a/src/gromacs/gmxlib/nonbonded/nb_kernel.h b/src/gromacs/gmxlib/nonbonded/nb_kernel.h index e6f2cf2f93..2cf148730d 100644 --- a/src/gromacs/gmxlib/nonbonded/nb_kernel.h +++ b/src/gromacs/gmxlib/nonbonded/nb_kernel.h @@ -40,12 +40,11 @@ #include "gromacs/gmxlib/nrnb.h" #include "gromacs/math/vectypes.h" -#include "gromacs/mdtypes/forcerec.h" -#include "gromacs/mdtypes/mdatom.h" #include "gromacs/mdtypes/nblist.h" #include "gromacs/utility/real.h" struct t_blocka; +struct t_mdatoms; /* Structure to collect kernel data not available in forcerec or mdatoms structures. * This is only used inside the nonbonded module. diff --git a/src/gromacs/gmxpreprocess/readpull.cpp b/src/gromacs/gmxpreprocess/readpull.cpp index 6aae234fa7..dc9565c310 100644 --- a/src/gromacs/gmxpreprocess/readpull.cpp +++ b/src/gromacs/gmxpreprocess/readpull.cpp @@ -49,6 +49,7 @@ #include "gromacs/mdlib/mdatoms.h" #include "gromacs/mdtypes/inputrec.h" #include "gromacs/mdtypes/md_enums.h" +#include "gromacs/mdtypes/mdatom.h" #include "gromacs/mdtypes/pull_params.h" #include "gromacs/pbcutil/pbc.h" #include "gromacs/pulling/pull.h" diff --git a/src/gromacs/listed_forces/gpubondedkernels.cu b/src/gromacs/listed_forces/gpubondedkernels.cu index a239b3b137..166e5bb87d 100644 --- a/src/gromacs/listed_forces/gpubondedkernels.cu +++ b/src/gromacs/listed_forces/gpubondedkernels.cu @@ -53,11 +53,13 @@ #include #include "gromacs/gpu_utils/cudautils.cuh" +#include "gromacs/gpu_utils/typecasts.cuh" #include "gromacs/gpu_utils/vectype_ops.cuh" #include "gromacs/listed_forces/gpubonded.h" #include "gromacs/math/units.h" #include "gromacs/mdlib/force_flags.h" #include "gromacs/mdtypes/forcerec.h" +#include "gromacs/mdtypes/interaction_const.h" #include "gromacs/mdtypes/simulation_workload.h" #include "gromacs/pbcutil/pbc.h" #include "gromacs/pbcutil/pbc_aiuc_cuda.cuh" diff --git a/src/gromacs/listed_forces/listed_forces.cpp b/src/gromacs/listed_forces/listed_forces.cpp index 2d1797f1d7..ceaa6cdc3f 100644 --- a/src/gromacs/listed_forces/listed_forces.cpp +++ b/src/gromacs/listed_forces/listed_forces.cpp @@ -63,6 +63,7 @@ #include "gromacs/mdlib/force.h" #include "gromacs/mdtypes/commrec.h" #include "gromacs/mdtypes/fcdata.h" +#include "gromacs/mdtypes/forceoutput.h" #include "gromacs/mdtypes/forcerec.h" #include "gromacs/mdtypes/inputrec.h" #include "gromacs/mdtypes/md_enums.h" diff --git a/src/gromacs/listed_forces/pairs.cpp b/src/gromacs/listed_forces/pairs.cpp index bffbcb42ef..489925b962 100644 --- a/src/gromacs/listed_forces/pairs.cpp +++ b/src/gromacs/listed_forces/pairs.cpp @@ -51,8 +51,11 @@ #include "gromacs/listed_forces/bonded.h" #include "gromacs/math/functions.h" #include "gromacs/math/vec.h" +#include "gromacs/mdtypes/forcerec.h" #include "gromacs/mdtypes/group.h" +#include "gromacs/mdtypes/interaction_const.h" #include "gromacs/mdtypes/md_enums.h" +#include "gromacs/mdtypes/mdatom.h" #include "gromacs/mdtypes/nblist.h" #include "gromacs/mdtypes/simulation_workload.h" #include "gromacs/pbcutil/ishift.h" diff --git a/src/gromacs/listed_forces/pairs.h b/src/gromacs/listed_forces/pairs.h index 5442628d8d..e36ac6cd87 100644 --- a/src/gromacs/listed_forces/pairs.h +++ b/src/gromacs/listed_forces/pairs.h @@ -46,7 +46,6 @@ #define GMX_LISTED_FORCES_PAIRS_H #include "gromacs/math/vec.h" -#include "gromacs/mdtypes/mdatom.h" #include "gromacs/topology/ifunc.h" #include "gromacs/utility/basedefinitions.h" #include "gromacs/utility/real.h" diff --git a/src/gromacs/mdlib/dispersioncorrection.cpp b/src/gromacs/mdlib/dispersioncorrection.cpp index e436bc9d42..6a8487e93a 100644 --- a/src/gromacs/mdlib/dispersioncorrection.cpp +++ b/src/gromacs/mdlib/dispersioncorrection.cpp @@ -1,7 +1,7 @@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 2019, by the GROMACS development team, led by + * Copyright (c) 2019,2020, 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. @@ -43,6 +43,7 @@ #include "gromacs/math/vec.h" #include "gromacs/mdtypes/forcerec.h" #include "gromacs/mdtypes/inputrec.h" +#include "gromacs/mdtypes/interaction_const.h" #include "gromacs/mdtypes/md_enums.h" #include "gromacs/mdtypes/nblist.h" #include "gromacs/tables/forcetable.h" diff --git a/src/gromacs/mdlib/force.cpp b/src/gromacs/mdlib/force.cpp index 0bc7b13c8c..e5ecf8c0c3 100644 --- a/src/gromacs/mdlib/force.cpp +++ b/src/gromacs/mdlib/force.cpp @@ -63,6 +63,7 @@ #include "gromacs/mdtypes/forceoutput.h" #include "gromacs/mdtypes/forcerec.h" #include "gromacs/mdtypes/inputrec.h" +#include "gromacs/mdtypes/interaction_const.h" #include "gromacs/mdtypes/md_enums.h" #include "gromacs/mdtypes/mdatom.h" #include "gromacs/mdtypes/simulation_workload.h" diff --git a/src/gromacs/mdlib/force.h b/src/gromacs/mdlib/force.h index ce77c7ec64..7b568c80a1 100644 --- a/src/gromacs/mdlib/force.h +++ b/src/gromacs/mdlib/force.h @@ -40,7 +40,6 @@ #include "gromacs/math/arrayrefwithpadding.h" #include "gromacs/math/vectypes.h" -#include "gromacs/mdtypes/forceoutput.h" #include "gromacs/utility/arrayref.h" class DDBalanceRegionHandler; @@ -67,6 +66,7 @@ struct t_nrnb; namespace gmx { class Awh; +class ForceOutputs; class ForceWithVirial; class ImdSession; class MdrunScheduleWorkload; diff --git a/src/gromacs/mdlib/forcerec.cpp b/src/gromacs/mdlib/forcerec.cpp index cadf5e6bc1..d9fae031a6 100644 --- a/src/gromacs/mdlib/forcerec.cpp +++ b/src/gromacs/mdlib/forcerec.cpp @@ -76,9 +76,11 @@ #include "gromacs/mdlib/wall.h" #include "gromacs/mdtypes/commrec.h" #include "gromacs/mdtypes/fcdata.h" +#include "gromacs/mdtypes/forcerec.h" #include "gromacs/mdtypes/group.h" #include "gromacs/mdtypes/iforceprovider.h" #include "gromacs/mdtypes/inputrec.h" +#include "gromacs/mdtypes/interaction_const.h" #include "gromacs/mdtypes/md_enums.h" #include "gromacs/nbnxm/gpu_data_mgmt.h" #include "gromacs/nbnxm/nbnxm.h" diff --git a/src/gromacs/mdlib/forcerec.h b/src/gromacs/mdlib/forcerec.h index 07d0b05d7c..6a4e8a4fde 100644 --- a/src/gromacs/mdlib/forcerec.h +++ b/src/gromacs/mdlib/forcerec.h @@ -38,10 +38,7 @@ #ifndef GMX_MDLIB_FORCEREC_H #define GMX_MDLIB_FORCEREC_H -#include "gromacs/mdlib/force_flags.h" -#include "gromacs/mdlib/tgroup.h" -#include "gromacs/mdlib/vsite.h" -#include "gromacs/mdtypes/forcerec.h" +#include "gromacs/math/vec.h" #include "gromacs/timing/wallcycle.h" #include "gromacs/utility/arrayref.h" @@ -49,10 +46,14 @@ struct DeviceInformation; struct gmx_hw_info_t; struct t_commrec; struct t_fcdata; +struct t_forcerec; struct t_filenm; struct t_inputrec; struct gmx_gpu_info_t; +struct gmx_localtop_t; +struct gmx_mtop_t; struct gmx_wallcycle; +struct interaction_const_t; namespace gmx { diff --git a/src/gromacs/mdlib/md_support.cpp b/src/gromacs/mdlib/md_support.cpp index 6bd6794cdf..bc3536d247 100644 --- a/src/gromacs/mdlib/md_support.cpp +++ b/src/gromacs/mdlib/md_support.cpp @@ -64,6 +64,7 @@ #include "gromacs/mdtypes/group.h" #include "gromacs/mdtypes/inputrec.h" #include "gromacs/mdtypes/md_enums.h" +#include "gromacs/mdtypes/mdatom.h" #include "gromacs/mdtypes/state.h" #include "gromacs/pbcutil/pbc.h" #include "gromacs/pulling/pull.h" diff --git a/src/gromacs/mdlib/mdatoms.cpp b/src/gromacs/mdlib/mdatoms.cpp index ef4440198f..3dc2cf61a3 100644 --- a/src/gromacs/mdlib/mdatoms.cpp +++ b/src/gromacs/mdlib/mdatoms.cpp @@ -50,6 +50,7 @@ #include "gromacs/mdlib/qmmm.h" #include "gromacs/mdtypes/inputrec.h" #include "gromacs/mdtypes/md_enums.h" +#include "gromacs/mdtypes/mdatom.h" #include "gromacs/topology/mtop_lookup.h" #include "gromacs/topology/mtop_util.h" #include "gromacs/topology/topology.h" diff --git a/src/gromacs/mdlib/mdatoms.h b/src/gromacs/mdlib/mdatoms.h index ef241c716b..21e2b9b4b2 100644 --- a/src/gromacs/mdlib/mdatoms.h +++ b/src/gromacs/mdlib/mdatoms.h @@ -44,13 +44,13 @@ #include #include "gromacs/gpu_utils/hostallocator.h" -#include "gromacs/mdtypes/mdatom.h" #include "gromacs/utility/basedefinitions.h" #include "gromacs/utility/real.h" #include "gromacs/utility/unique_cptr.h" struct gmx_mtop_t; struct t_inputrec; +struct t_mdatoms; namespace gmx { diff --git a/src/gromacs/mdlib/sim_util.cpp b/src/gromacs/mdlib/sim_util.cpp index 82bbfe9db4..585ad0a80b 100644 --- a/src/gromacs/mdlib/sim_util.cpp +++ b/src/gromacs/mdlib/sim_util.cpp @@ -76,16 +76,20 @@ #include "gromacs/mdlib/constr.h" #include "gromacs/mdlib/enerdata_utils.h" #include "gromacs/mdlib/force.h" +#include "gromacs/mdlib/force_flags.h" #include "gromacs/mdlib/forcerec.h" #include "gromacs/mdlib/gmx_omp_nthreads.h" #include "gromacs/mdlib/qmmm.h" #include "gromacs/mdlib/update.h" +#include "gromacs/mdlib/vsite.h" #include "gromacs/mdtypes/commrec.h" #include "gromacs/mdtypes/enerdata.h" #include "gromacs/mdtypes/forceoutput.h" +#include "gromacs/mdtypes/forcerec.h" #include "gromacs/mdtypes/iforceprovider.h" #include "gromacs/mdtypes/inputrec.h" #include "gromacs/mdtypes/md_enums.h" +#include "gromacs/mdtypes/mdatom.h" #include "gromacs/mdtypes/simulation_workload.h" #include "gromacs/mdtypes/state.h" #include "gromacs/mdtypes/state_propagator_data_gpu.h" diff --git a/src/gromacs/mdlib/update.cpp b/src/gromacs/mdlib/update.cpp index 275bdf68c1..2d00dd6aec 100644 --- a/src/gromacs/mdlib/update.cpp +++ b/src/gromacs/mdlib/update.cpp @@ -67,6 +67,7 @@ #include "gromacs/mdtypes/group.h" #include "gromacs/mdtypes/inputrec.h" #include "gromacs/mdtypes/md_enums.h" +#include "gromacs/mdtypes/mdatom.h" #include "gromacs/mdtypes/state.h" #include "gromacs/pbcutil/boxutilities.h" #include "gromacs/pbcutil/mshift.h" diff --git a/src/gromacs/mdlib/vcm.cpp b/src/gromacs/mdlib/vcm.cpp index ecadf3ab48..89b923706b 100644 --- a/src/gromacs/mdlib/vcm.cpp +++ b/src/gromacs/mdlib/vcm.cpp @@ -47,6 +47,7 @@ #include "gromacs/mdlib/gmx_omp_nthreads.h" #include "gromacs/mdtypes/inputrec.h" #include "gromacs/mdtypes/md_enums.h" +#include "gromacs/mdtypes/mdatom.h" #include "gromacs/pbcutil/pbc.h" #include "gromacs/topology/topology.h" #include "gromacs/utility/fatalerror.h" diff --git a/src/gromacs/mdlib/vcm.h b/src/gromacs/mdlib/vcm.h index e78c6c1858..acafb8d8ba 100644 --- a/src/gromacs/mdlib/vcm.h +++ b/src/gromacs/mdlib/vcm.h @@ -43,7 +43,6 @@ #include #include "gromacs/math/vectypes.h" -#include "gromacs/mdtypes/mdatom.h" #include "gromacs/utility/basedefinitions.h" #include "gromacs/utility/real.h" diff --git a/src/gromacs/mdlib/wall.cpp b/src/gromacs/mdlib/wall.cpp index 434f8d471e..2944b5ec86 100644 --- a/src/gromacs/mdlib/wall.cpp +++ b/src/gromacs/mdlib/wall.cpp @@ -49,6 +49,7 @@ #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" #include "gromacs/mdtypes/forceoutput.h" +#include "gromacs/mdtypes/forcerec.h" #include "gromacs/mdtypes/inputrec.h" #include "gromacs/mdtypes/md_enums.h" #include "gromacs/mdtypes/mdatom.h" diff --git a/src/gromacs/mdrun/minimize.cpp b/src/gromacs/mdrun/minimize.cpp index 1346b7295d..6b36ce823b 100644 --- a/src/gromacs/mdrun/minimize.cpp +++ b/src/gromacs/mdrun/minimize.cpp @@ -77,6 +77,7 @@ #include "gromacs/mdlib/enerdata_utils.h" #include "gromacs/mdlib/energyoutput.h" #include "gromacs/mdlib/force.h" +#include "gromacs/mdlib/force_flags.h" #include "gromacs/mdlib/forcerec.h" #include "gromacs/mdlib/gmx_omp_nthreads.h" #include "gromacs/mdlib/md_support.h" @@ -89,8 +90,11 @@ #include "gromacs/mdrunutility/handlerestart.h" #include "gromacs/mdrunutility/printtime.h" #include "gromacs/mdtypes/commrec.h" +#include "gromacs/mdtypes/forcerec.h" #include "gromacs/mdtypes/inputrec.h" +#include "gromacs/mdtypes/interaction_const.h" #include "gromacs/mdtypes/md_enums.h" +#include "gromacs/mdtypes/mdatom.h" #include "gromacs/mdtypes/mdrunoptions.h" #include "gromacs/mdtypes/state.h" #include "gromacs/pbcutil/mshift.h" diff --git a/src/gromacs/mdrun/runner.cpp b/src/gromacs/mdrun/runner.cpp index 5c4ed8a49c..6d94ce7755 100644 --- a/src/gromacs/mdrun/runner.cpp +++ b/src/gromacs/mdrun/runner.cpp @@ -100,6 +100,7 @@ #include "gromacs/mdlib/sighandler.h" #include "gromacs/mdlib/stophandler.h" #include "gromacs/mdlib/updategroups.h" +#include "gromacs/mdlib/vsite.h" #include "gromacs/mdrun/mdmodules.h" #include "gromacs/mdrun/simulationcontext.h" #include "gromacs/mdrunutility/handlerestart.h" @@ -110,9 +111,12 @@ #include "gromacs/mdtypes/commrec.h" #include "gromacs/mdtypes/enerdata.h" #include "gromacs/mdtypes/fcdata.h" +#include "gromacs/mdtypes/forcerec.h" #include "gromacs/mdtypes/group.h" #include "gromacs/mdtypes/inputrec.h" +#include "gromacs/mdtypes/interaction_const.h" #include "gromacs/mdtypes/md_enums.h" +#include "gromacs/mdtypes/mdatom.h" #include "gromacs/mdtypes/mdrunoptions.h" #include "gromacs/mdtypes/observableshistory.h" #include "gromacs/mdtypes/simulation_workload.h" diff --git a/src/gromacs/mdrun/shellfc.cpp b/src/gromacs/mdrun/shellfc.cpp index 008ba77cd4..68ea3d0fe3 100644 --- a/src/gromacs/mdrun/shellfc.cpp +++ b/src/gromacs/mdrun/shellfc.cpp @@ -68,6 +68,7 @@ #include "gromacs/mdtypes/forcerec.h" #include "gromacs/mdtypes/inputrec.h" #include "gromacs/mdtypes/md_enums.h" +#include "gromacs/mdtypes/mdatom.h" #include "gromacs/mdtypes/state.h" #include "gromacs/pbcutil/mshift.h" #include "gromacs/pbcutil/pbc.h" diff --git a/src/gromacs/mdrun/tpi.cpp b/src/gromacs/mdrun/tpi.cpp index 9b1dd8f7e6..21d0aec98c 100644 --- a/src/gromacs/mdrun/tpi.cpp +++ b/src/gromacs/mdrun/tpi.cpp @@ -80,7 +80,9 @@ #include "gromacs/mdtypes/forcerec.h" #include "gromacs/mdtypes/group.h" #include "gromacs/mdtypes/inputrec.h" +#include "gromacs/mdtypes/interaction_const.h" #include "gromacs/mdtypes/md_enums.h" +#include "gromacs/mdtypes/mdatom.h" #include "gromacs/mdtypes/mdrunoptions.h" #include "gromacs/mdtypes/state.h" #include "gromacs/nbnxm/nbnxm.h" diff --git a/src/gromacs/mdtypes/forcerec.h b/src/gromacs/mdtypes/forcerec.h index 20ef5e32d0..8c4f5d2f01 100644 --- a/src/gromacs/mdtypes/forcerec.h +++ b/src/gromacs/mdtypes/forcerec.h @@ -43,14 +43,12 @@ #include #include "gromacs/math/vectypes.h" -#include "gromacs/mdtypes/interaction_const.h" #include "gromacs/mdtypes/md_enums.h" #include "gromacs/pbcutil/pbc.h" #include "gromacs/utility/basedefinitions.h" #include "gromacs/utility/real.h" /* Abstract type for PME that is defined only in the routine that use them. */ -struct gmx_ns_t; struct gmx_pme_t; struct nonbonded_verlet_t; struct bonded_threading_t; diff --git a/src/gromacs/modularsimulator/computeglobalselement.cpp b/src/gromacs/modularsimulator/computeglobalselement.cpp index c60a9f5f68..8f74b0d0f1 100644 --- a/src/gromacs/modularsimulator/computeglobalselement.cpp +++ b/src/gromacs/modularsimulator/computeglobalselement.cpp @@ -52,6 +52,7 @@ #include "gromacs/mdtypes/group.h" #include "gromacs/mdtypes/inputrec.h" #include "gromacs/mdtypes/md_enums.h" +#include "gromacs/mdtypes/mdatom.h" #include "gromacs/topology/topology.h" #include "freeenergyperturbationelement.h" diff --git a/src/gromacs/modularsimulator/energyelement.cpp b/src/gromacs/modularsimulator/energyelement.cpp index 7ae50a6116..bec2d3eb89 100644 --- a/src/gromacs/modularsimulator/energyelement.cpp +++ b/src/gromacs/modularsimulator/energyelement.cpp @@ -55,6 +55,7 @@ #include "gromacs/mdtypes/enerdata.h" #include "gromacs/mdtypes/energyhistory.h" #include "gromacs/mdtypes/inputrec.h" +#include "gromacs/mdtypes/mdatom.h" #include "gromacs/mdtypes/observableshistory.h" #include "gromacs/mdtypes/pullhistory.h" #include "gromacs/mdtypes/state.h" diff --git a/src/gromacs/modularsimulator/forceelement.cpp b/src/gromacs/modularsimulator/forceelement.cpp index ea8951735f..c3bf1bb552 100644 --- a/src/gromacs/modularsimulator/forceelement.cpp +++ b/src/gromacs/modularsimulator/forceelement.cpp @@ -1,7 +1,7 @@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 2019, by the GROMACS development team, led by + * Copyright (c) 2019,2020, 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. @@ -47,6 +47,7 @@ #include "gromacs/mdlib/force.h" #include "gromacs/mdlib/force_flags.h" #include "gromacs/mdlib/mdatoms.h" +#include "gromacs/mdtypes/mdatom.h" #include "energyelement.h" #include "freeenergyperturbationelement.h" diff --git a/src/gromacs/modularsimulator/freeenergyperturbationelement.cpp b/src/gromacs/modularsimulator/freeenergyperturbationelement.cpp index e8f1d56bba..b3f23dab81 100644 --- a/src/gromacs/modularsimulator/freeenergyperturbationelement.cpp +++ b/src/gromacs/modularsimulator/freeenergyperturbationelement.cpp @@ -1,7 +1,7 @@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 2019, by the GROMACS development team, led by + * Copyright (c) 2019,2020, 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. @@ -46,6 +46,7 @@ #include "gromacs/mdlib/md_support.h" #include "gromacs/mdlib/mdatoms.h" #include "gromacs/mdtypes/inputrec.h" +#include "gromacs/mdtypes/mdatom.h" #include "gromacs/mdtypes/state.h" namespace gmx diff --git a/src/gromacs/modularsimulator/modularsimulator.cpp b/src/gromacs/modularsimulator/modularsimulator.cpp index 34b66611c6..370831a67b 100644 --- a/src/gromacs/modularsimulator/modularsimulator.cpp +++ b/src/gromacs/modularsimulator/modularsimulator.cpp @@ -64,7 +64,9 @@ #include "gromacs/mdrunutility/printtime.h" #include "gromacs/mdtypes/commrec.h" #include "gromacs/mdtypes/fcdata.h" +#include "gromacs/mdtypes/forcerec.h" #include "gromacs/mdtypes/inputrec.h" +#include "gromacs/mdtypes/mdatom.h" #include "gromacs/mdtypes/mdrunoptions.h" #include "gromacs/mdtypes/observableshistory.h" #include "gromacs/mdtypes/state.h" diff --git a/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp b/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp index 97211394ab..1cb6abf590 100644 --- a/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp +++ b/src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp @@ -1,7 +1,7 @@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 2019, by the GROMACS development team, led by + * Copyright (c) 2019,2020, 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. @@ -50,6 +50,7 @@ #include "gromacs/mdlib/update.h" #include "gromacs/mdtypes/commrec.h" #include "gromacs/mdtypes/inputrec.h" +#include "gromacs/mdtypes/mdatom.h" #include "gromacs/mdtypes/state.h" #include "gromacs/pbcutil/boxutilities.h" diff --git a/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp b/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp index 11f9212f7c..0aac236b72 100644 --- a/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp +++ b/src/gromacs/modularsimulator/pmeloadbalancehelper.cpp @@ -47,6 +47,7 @@ #include "gromacs/mdtypes/commrec.h" #include "gromacs/mdtypes/forcerec.h" #include "gromacs/mdtypes/inputrec.h" +#include "gromacs/mdtypes/interaction_const.h" #include "gromacs/mdtypes/mdrunoptions.h" #include "gromacs/mdtypes/state.h" #include "gromacs/nbnxm/nbnxm.h" diff --git a/src/gromacs/modularsimulator/propagator.cpp b/src/gromacs/modularsimulator/propagator.cpp index f35c225701..f760454130 100644 --- a/src/gromacs/modularsimulator/propagator.cpp +++ b/src/gromacs/modularsimulator/propagator.cpp @@ -1,7 +1,7 @@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 2019, by the GROMACS development team, led by + * Copyright (c) 2019,2020, 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. @@ -49,6 +49,7 @@ #include "gromacs/mdlib/gmx_omp_nthreads.h" #include "gromacs/mdlib/mdatoms.h" #include "gromacs/mdlib/update.h" +#include "gromacs/mdtypes/mdatom.h" #include "gromacs/timing/wallcycle.h" #include "gromacs/utility/fatalerror.h" diff --git a/src/gromacs/modularsimulator/shellfcelement.cpp b/src/gromacs/modularsimulator/shellfcelement.cpp index 6210bbd599..380a1c287d 100644 --- a/src/gromacs/modularsimulator/shellfcelement.cpp +++ b/src/gromacs/modularsimulator/shellfcelement.cpp @@ -51,6 +51,7 @@ #include "gromacs/mdlib/mdatoms.h" #include "gromacs/mdrun/shellfc.h" #include "gromacs/mdtypes/inputrec.h" +#include "gromacs/mdtypes/mdatom.h" #include "gromacs/topology/atoms.h" #include "gromacs/topology/mtop_util.h" diff --git a/src/gromacs/nbnxm/gpu_data_mgmt.h b/src/gromacs/nbnxm/gpu_data_mgmt.h index 1fc60faad8..9eac3f7c78 100644 --- a/src/gromacs/nbnxm/gpu_data_mgmt.h +++ b/src/gromacs/nbnxm/gpu_data_mgmt.h @@ -48,7 +48,6 @@ #include "gromacs/gpu_utils/devicebuffer_datatype.h" #include "gromacs/gpu_utils/gpu_macros.h" -#include "gromacs/mdtypes/interaction_const.h" #include "gromacs/mdtypes/locality.h" struct NbnxmGpu; @@ -58,6 +57,7 @@ struct gmx_wallclock_gpu_nbnxn_t; struct nbnxn_atomdata_t; struct NbnxnPairlistGpu; struct PairlistParams; +struct interaction_const_t; namespace Nbnxm { diff --git a/src/gromacs/nbnxm/kerneldispatch.cpp b/src/gromacs/nbnxm/kerneldispatch.cpp index d3513966b4..6cd3991b6b 100644 --- a/src/gromacs/nbnxm/kerneldispatch.cpp +++ b/src/gromacs/nbnxm/kerneldispatch.cpp @@ -46,6 +46,7 @@ #include "gromacs/mdlib/gmx_omp_nthreads.h" #include "gromacs/mdtypes/enerdata.h" #include "gromacs/mdtypes/forceoutput.h" +#include "gromacs/mdtypes/forcerec.h" #include "gromacs/mdtypes/inputrec.h" #include "gromacs/mdtypes/interaction_const.h" #include "gromacs/mdtypes/md_enums.h" diff --git a/src/gromacs/nbnxm/kernels_reference/kernel_gpu_ref.cpp b/src/gromacs/nbnxm/kernels_reference/kernel_gpu_ref.cpp index 00b7c647d5..0b25a95da8 100644 --- a/src/gromacs/nbnxm/kernels_reference/kernel_gpu_ref.cpp +++ b/src/gromacs/nbnxm/kernels_reference/kernel_gpu_ref.cpp @@ -44,6 +44,7 @@ #include "gromacs/math/functions.h" #include "gromacs/math/utilities.h" #include "gromacs/math/vec.h" +#include "gromacs/mdtypes/interaction_const.h" #include "gromacs/mdtypes/md_enums.h" #include "gromacs/mdtypes/simulation_workload.h" #include "gromacs/nbnxm/atomdata.h" diff --git a/src/gromacs/nbnxm/kernels_reference/kernel_gpu_ref.h b/src/gromacs/nbnxm/kernels_reference/kernel_gpu_ref.h index e9fbac5f87..57570a7efb 100644 --- a/src/gromacs/nbnxm/kernels_reference/kernel_gpu_ref.h +++ b/src/gromacs/nbnxm/kernels_reference/kernel_gpu_ref.h @@ -46,12 +46,13 @@ #define GMX_NBNXM_KERNELS_REFERENCE_KERNEL_GPU_REF_H #include "gromacs/math/vectypes.h" -#include "gromacs/mdtypes/forcerec.h" #include "gromacs/utility/arrayref.h" #include "gromacs/utility/real.h" struct NbnxnPairlistGpu; struct nbnxn_atomdata_t; +struct interaction_const_t; +struct t_forcerec; namespace gmx { diff --git a/src/gromacs/nbnxm/nbnxm_setup.cpp b/src/gromacs/nbnxm/nbnxm_setup.cpp index 9cadba3743..503400df72 100644 --- a/src/gromacs/nbnxm/nbnxm_setup.cpp +++ b/src/gromacs/nbnxm/nbnxm_setup.cpp @@ -49,6 +49,7 @@ #include "gromacs/mdtypes/commrec.h" #include "gromacs/mdtypes/forcerec.h" #include "gromacs/mdtypes/inputrec.h" +#include "gromacs/mdtypes/interaction_const.h" #include "gromacs/nbnxm/atomdata.h" #include "gromacs/nbnxm/gpu_data_mgmt.h" #include "gromacs/nbnxm/nbnxm.h" diff --git a/src/gromacs/tables/forcetable.cpp b/src/gromacs/tables/forcetable.cpp index 465fa4083a..920966ebd0 100644 --- a/src/gromacs/tables/forcetable.cpp +++ b/src/gromacs/tables/forcetable.cpp @@ -51,6 +51,7 @@ #include "gromacs/math/vec.h" #include "gromacs/mdspan/extensions.h" #include "gromacs/mdtypes/fcdata.h" +#include "gromacs/mdtypes/interaction_const.h" #include "gromacs/mdtypes/md_enums.h" #include "gromacs/mdtypes/nblist.h" #include "gromacs/utility/arrayref.h" diff --git a/src/gromacs/tables/forcetable.h b/src/gromacs/tables/forcetable.h index fe7172134e..a889cca953 100644 --- a/src/gromacs/tables/forcetable.h +++ b/src/gromacs/tables/forcetable.h @@ -49,11 +49,13 @@ #include -#include "gromacs/mdtypes/fcdata.h" -#include "gromacs/mdtypes/forcerec.h" -#include "gromacs/mdtypes/interaction_const.h" #include "gromacs/utility/real.h" +struct EwaldCorrectionTables; +struct bondedtable_t; +struct interaction_const_t; +struct t_forcetable; + /*! \brief Flag to select user tables for make_tables */ #define GMX_MAKETABLES_FORCEUSER (1 << 0) /*! \brief Flag to only make 1,4 pair tables for make_tables */ diff --git a/src/gromacs/trajectoryanalysis/modules/convert_trj.cpp b/src/gromacs/trajectoryanalysis/modules/convert_trj.cpp index be07f61f5e..9673a8aaec 100644 --- a/src/gromacs/trajectoryanalysis/modules/convert_trj.cpp +++ b/src/gromacs/trajectoryanalysis/modules/convert_trj.cpp @@ -1,7 +1,7 @@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 2019, by the GROMACS development team, led by + * Copyright (c) 2019,2020, 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. @@ -48,6 +48,7 @@ #include "gromacs/coordinateio/coordinatefile.h" #include "gromacs/coordinateio/requirements.h" +#include "gromacs/fileio/trxio.h" #include "gromacs/options/filenameoption.h" #include "gromacs/options/ioptionscontainer.h" #include "gromacs/selection/selectionoption.h" diff --git a/src/gromacs/trajectoryanalysis/modules/extract_cluster.cpp b/src/gromacs/trajectoryanalysis/modules/extract_cluster.cpp index 6fdfd8f9d6..7e92eb0e81 100644 --- a/src/gromacs/trajectoryanalysis/modules/extract_cluster.cpp +++ b/src/gromacs/trajectoryanalysis/modules/extract_cluster.cpp @@ -1,7 +1,7 @@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 2019, by the GROMACS development team, led by + * Copyright (c) 2019,2020, 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. @@ -48,6 +48,7 @@ #include "gromacs/coordinateio/coordinatefile.h" #include "gromacs/coordinateio/requirements.h" +#include "gromacs/fileio/trxio.h" #include "gromacs/options/filenameoption.h" #include "gromacs/options/ioptionscontainer.h" #include "gromacs/selection/selectionoption.h" -- 2.22.0