Use more forward declarations to removed header dependencies

Change-Id: I6a5706c8380c8d630ccc854f617206f6b66e7907

diff --git a/src/gromacs/coordinateio/coordinatefile.cpp b/src/gromacs/coordinateio/coordinatefile.cpp
index 8bc9224ac27e3bd76695fe51e597e7a082eb11b2..09fc9733c10142e4c815ea33e1c8aafccfce7842 100644 (file)
--- 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 <algorithm>
 
+#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 dfd822757383f65e560152299ba479bca17bce53..86dcc9b4ab542d61c078fdc63921373c036783a5 100644 (file)
--- 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 <algorithm>
+#include <string>
 #include <utility>
 
 #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 79ac2ad7b27fb501cf3d562f9274f7854ca8cbaa..eff560c9d5400bc58a9694b3d629e48aec052a88 100644 (file)
--- 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 <utility>
 
 #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 b015ef7a6bc3bae7cc9167a388200bc1f389acbc..3463cc9465fcc3eed7034dd99ee9ccc72846a70c 100644 (file)
--- 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 5c22753c4daa61c9b94ba23453c442b40a7436f7..8559c767de57a576261099172e3f7b1e9f8a9627 100644 (file)
--- 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 <memory>
 
 #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 cf2a9924ea17d4b5cd4a53a296be5ac107f4e1ee..ed24859c9bbf8ee6a5e43e8b3b2bd9327113689d 100644 (file)
--- 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 <memory>
 
 #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 e8fa082df4d489dafe5119cb261673fe4782541c..c34831c515c60951906bb1177e9d0c994f59fb69 100644 (file)
--- 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 24edea6acbebd39a4a6b61e66bb9ac4de94151c3..79fe29abbca24a6133a2831e2f1be67af5c35968 100644 (file)
--- 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 6cd6d56e25fd03d1069146278708de6b277c897c..0d034175bdb6f108c28dee519435ebf16805ddbf 100644 (file)
--- 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 bd057371920f7d529b8362dedde69760e22ed4fc..6e089c2b99c511867ac4f7fa33c608667d4e5c00 100644 (file)
--- 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 532be50cd912a0a8bc9cc6d57eccb5d6d1de7681..b62a25e58ccb22529fffbab3f8846b1212730747 100644 (file)
--- 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 7ead72cdcc21d8fd6d6c35be33d60a3f969258b3..857e30549a144c56adad8fb572d1305449247222 100644 (file)
--- 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 f6bfccd9484a9911f091e9640f11ac4b008a67ce..4bbb44b91d616d6a73b70e798527909eabab949e 100644 (file)
--- 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 9c45fde828e4350619a00248642d6ccaf502896c..bb98635ca239238b9fd262317641f5508dc15d22 100644 (file)
--- 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 5aee92a34824153f0b7c1e13d6bdfccc362d9d78..70fa6e5480fa979530e8d7bbca79c3b3ae6c2a38 100644 (file)
--- 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 7785ab657a1d11b657fec45a3ceed640dcacda7a..e84bdaf037d2b7f1fb32a71c7113ebed0229385b 100644 (file)
--- 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 75070022ee4934e86a9aa96dc08dba5045ec83b3..ee78e7fe0241b5cb6aee7c2072402e4f07a84cba 100644 (file)
--- 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 e6f2cf2f93c5520e6c0d0479c01c9f9ce95637c0..2cf148730d13f5b0e8a7dea18ead77f4cda71c92 100644 (file)
--- 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 6aae234fa7d13d1c1aec8ae95763a40f78eb8104..dc9565c310b5bb0e45e13f2d552290b20b52e115 100644 (file)
--- 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 a239b3b137997e0b52e716bece0d771c09b79268..166e5bb87d12da0d56727dc03ac023a5b8fc88c9 100644 (file)
--- a/src/gromacs/listed_forces/gpubondedkernels.cu
+++ b/src/gromacs/listed_forces/gpubondedkernels.cu
@@ -53,11 +53,13 @@
 #include <math_constants.h>
 
 #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 2d1797f1d76b69a79495e198e0a7a2068f562de1..ceaa6cdc3f0090f41f5a5765505109cc2ee3cd44 100644 (file)
--- 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 bffbcb42ef23ab6e07015e35d459d58fcabb66d0..489925b96273fddb8046a1cbe262da4d567e9d79 100644 (file)
--- 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 5442628d8d81cff1984389780298c8595ddfec1d..e36ac6cd879c0f97437b25b4e7edf665106cacf6 100644 (file)
--- 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 e436bc9d42614f2ad2bed5543efc4d561f37a17c..6a8487e93aac291bd317aa63a571d98a3b85f769 100644 (file)
--- 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 0bc7b13c8cc9ebf7b6b027296549361db50dea37..e5ecf8c0c3bcd56139dad36a960c8be01475fb33 100644 (file)
--- 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 ce77c7ec6407410f3c0f2ce547431d8db0d727f6..7b568c80a16f65cbe48eb3f06a366245e3efc4d6 100644 (file)
--- 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 cadf5e6bc1de809f7216018e9eb8afb795e9e85e..d9fae031a65aed2ed4aac2676324c9e5b156f949 100644 (file)
--- 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 07d0b05d7c8a955f56b7d9fbb5239890328806c1..6a4e8a4fde0a564d9bfe1dbbf45f5f559a10d2f3 100644 (file)
--- 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 6bd6794cdff85b4b2bb4ef1e090716c6bc59029f..bc3536d247fa4ff4e3a259aa946ceb589dc690db 100644 (file)
--- 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 ef4440198fa21e002195afded96aa98ed69c2d86..3dc2cf61a375717ed6a4908ffb4d5680c77d3f36 100644 (file)
--- 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 ef241c716bdc0bfde59bbbbd4c6589192be8afa2..21e2b9b4b26ca8bd63884a1d891ab92970e31373 100644 (file)
--- a/src/gromacs/mdlib/mdatoms.h
+++ b/src/gromacs/mdlib/mdatoms.h
@@ -44,13 +44,13 @@
 #include <vector>
 
 #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 82bbfe9db498a8230766995c16d0d6049ff6658c..585ad0a80b24431d08da501fd4d652fc317d8a35 100644 (file)
--- 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 275bdf68c159f07567648631fefbd3a214c50ffa..2d00dd6aec066c006e0b6758aec42cf810cc9fbf 100644 (file)
--- 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 ecadf3ab48b40ab7b274c07c6892bc74047fe11e..89b923706bdd623b3c038e3e7a70aeefc4423da5 100644 (file)
--- 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 e78c6c185828e3e3929af802f78c2141abe9271f..acafb8d8ba791bab258552456f7e321221596fe3 100644 (file)
--- a/src/gromacs/mdlib/vcm.h
+++ b/src/gromacs/mdlib/vcm.h
@@ -43,7 +43,6 @@
 #include <vector>
 
 #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 434f8d471eec67dc7e69e90a6b999ce3eb62d540..2944b5ec8678e921b13fa8508191f21c9ce58c1b 100644 (file)
--- 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 1346b7295dc101fad8973b5d9bc4d3aafdfdcbf6..6b36ce823b9a9569afab95865207ea84058cbb3b 100644 (file)
--- 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 5c4ed8a49c0662b730ac608d5af6b9a04926c077..6d94ce7755485338fda6587fbd74a129fed6288b 100644 (file)
--- 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 008ba77cd43220323665b5566cb9577ddbf36bc0..68ea3d0fe360e3e594fd9c35db47fef7e23fccb0 100644 (file)
--- 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 9b1dd8f7e6137c9a475606b8f249146ee7804915..21d0aec98ccf366c84a975831102cc96e140043f 100644 (file)
--- 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 20ef5e32d088db5bf64e1408e537e5b9f1e45a98..8c4f5d2f01ffcf25ab0a6f5a99f0606942cdda54 100644 (file)
--- a/src/gromacs/mdtypes/forcerec.h
+++ b/src/gromacs/mdtypes/forcerec.h
@@ -43,14 +43,12 @@
 #include <vector>
 
 #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 c60a9f5f684294f8c97ac7f5abd25b9180e6d60c..8f74b0d0f1b90c7c6937a989d7f59af1c4056475 100644 (file)
--- 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 7ae50a611661c0b50cadc54bb321614130112c03..bec2d3eb89968190f2613fb4fcfd2aee08c54bb1 100644 (file)
--- 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 ea8951735fa44605147ea88363a5d8211e23d6ea..c3bf1bb5525b899e079a7474fa0884615b24a447 100644 (file)
--- 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 e8f1d56bba05e0301d50f24551ad1e59070afe4a..b3f23dab818f282ae69adf95d24b58ca07cde46b 100644 (file)
--- 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 34b66611c68c195c29bcfa6a078a8ee740a1d1cb..370831a67bb67583e2862bfdc2976d7e591f378f 100644 (file)
--- 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 97211394ab2f0e44c8f3701a480be7b1e6dec8a0..1cb6abf590463b819b15c29cd7c07ab246d24445 100644 (file)
--- 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 11f9212f7cf5b905561e99056e5ab4dc67afe48e..0aac236b726483f7838393718c9ca53ae9a921b2 100644 (file)
--- 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 f35c225701aac59c4f246a723837e8f012fb329d..f760454130133b9d3f38553848e9262199ee97cb 100644 (file)
--- 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 6210bbd599025397bcf2004151c0b0cce62d0869..380a1c287d3021f173144f438b3c968d565c1c31 100644 (file)
--- 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 1fc60faad8bae67a28375daf6bf95bdf9e2bcc8c..9eac3f7c78977948d58a545e589c5f413dbd5b7c 100644 (file)
--- 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 d3513966b4cf93d90cf59c892981d30c9b36f06a..6cd3991b6b40df90ad551973d801e4b8c3812ac4 100644 (file)
--- 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 00b7c647d566c35c86a7cf0238f3fe709f99bd21..0b25a95da821aee752c1d00278a000f7e903839a 100644 (file)
--- 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 e9fbac5f874524f17e6aa0dbaeea45829b7d5899..57570a7efb6b5f05ec8b74b47b075a35299efebd 100644 (file)
--- 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 9cadba3743cb304a6c17d88c7f51fccf42593129..503400df726c27e4bef145f10e03e323546d39b7 100644 (file)
--- 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 465fa4083ab0d22006a3fd8c0dd2b88ce4c2b1f2..920966ebd01987a875452435898be88b7b08b9a9 100644 (file)
--- 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 fe7172134e831490f4620da61f73ebda1baccbde..a889cca9536bee87466e8e559fd0e4e0b690c434 100644 (file)
--- a/src/gromacs/tables/forcetable.h
+++ b/src/gromacs/tables/forcetable.h
@@ -49,11 +49,13 @@
 
 #include <memory>
 
-#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 be07f61f5ef5fb99787942761199db22506306f4..9673a8aaec87f68964cb9a7239a3af7fad02e84a 100644 (file)
--- 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 6fdfd8f9d625e55138ad403057cd09f0081f1bf3..7e92eb0e81c21ded479fc7f7626f6fdf6464f20f 100644 (file)
--- 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"