Reduce inputrec.h dependencies

Remove all #includes for inputrec.h from headers, and add corresponding
includes to source files that need it.

The main benefit is that now the remaining C code no longer depends on
inputrec.h.

Change-Id: I6a8768243f11d401394995ed2e22cba295de06d5

diff --git a/src/gromacs/domdec/domdec.h b/src/gromacs/domdec/domdec.h
index 4c906e9d8ecc9088f80220654a8802398a34d60c..a2d772a2214273c9bf43f7c2d7c15f1d0d0f7e01 100644 (file)
--- a/src/gromacs/domdec/domdec.h
+++ b/src/gromacs/domdec/domdec.h
@@ -66,7 +66,6 @@
 #include "gromacs/mdlib/constr.h"
 #include "gromacs/mdlib/vsite.h"
 #include "gromacs/mdtypes/forcerec.h"
-#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/mdatom.h"
 #include "gromacs/mdtypes/state.h"
 #include "gromacs/timing/wallcycle.h"
@@ -76,10 +75,11 @@
 #include "gromacs/utility/basedefinitions.h"
 #include "gromacs/utility/real.h"
 
-struct t_commrec;
 struct gmx_domdec_t;
 struct gmx_ddbox_t;
 struct gmx_domdec_zones_t;
+struct t_commrec;
+struct t_inputrec;
 
 #ifdef __cplusplus
 extern "C" {

diff --git a/src/gromacs/domdec/domdec_box.cpp b/src/gromacs/domdec/domdec_box.cpp
index 3678c43f8e7714c22f733390670ca1a20e60f253..684509aabd51063c3cacfea2306b23aa84e31dcd 100644 (file)
--- a/src/gromacs/domdec/domdec_box.cpp
+++ b/src/gromacs/domdec/domdec_box.cpp
@@ -52,6 +52,7 @@
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/nsgrid.h"
 #include "gromacs/mdtypes/commrec.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/pbcutil/pbc.h"
 #include "gromacs/utility/fatalerror.h"
 

diff --git a/src/gromacs/essentialdynamics/edsam.cpp b/src/gromacs/essentialdynamics/edsam.cpp
index 8a458714f3fe39e3388ffa564a1f87f9ab99ea96..7563ae75d110fc233ec68ffeac184d15b8fe64e2 100644 (file)
--- a/src/gromacs/essentialdynamics/edsam.cpp
+++ b/src/gromacs/essentialdynamics/edsam.cpp
@@ -58,6 +58,7 @@
 #include "gromacs/mdlib/sim_util.h"
 #include "gromacs/mdlib/update.h"
 #include "gromacs/mdtypes/commrec.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/pbcutil/pbc.h"
 #include "gromacs/topology/mtop_util.h"

diff --git a/src/gromacs/ewald/ewald.h b/src/gromacs/ewald/ewald.h
index e200662229bbf72168e89f68503784951d0f0b0c..fac97d511fe767b525fb36f6c80385b73e8870ff 100644 (file)
--- a/src/gromacs/ewald/ewald.h
+++ b/src/gromacs/ewald/ewald.h
@@ -70,9 +70,10 @@
 #include "gromacs/math/vectypes.h"
 #include "gromacs/mdtypes/commrec.h"
 #include "gromacs/mdtypes/forcerec.h"
-#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/utility/real.h"
 
+struct t_inputrec;
+
 /* Forward declaration of type for managing Ewald tables */
 struct gmx_ewald_tab_t;
 

diff --git a/src/gromacs/ewald/pme-load-balancing.cpp b/src/gromacs/ewald/pme-load-balancing.cpp
index 374718c7da2966825e202af275ca67acdda41ca5..e47a048c1d6ef77d442982d04cc715a1becf1b83 100644 (file)
--- a/src/gromacs/ewald/pme-load-balancing.cpp
+++ b/src/gromacs/ewald/pme-load-balancing.cpp
@@ -65,6 +65,7 @@
 #include "gromacs/mdlib/nbnxn_gpu_data_mgmt.h"
 #include "gromacs/mdlib/sim_util.h"
 #include "gromacs/mdtypes/commrec.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/pbcutil/pbc.h"
 #include "gromacs/timing/wallcycle.h"

diff --git a/src/gromacs/ewald/pme-load-balancing.h b/src/gromacs/ewald/pme-load-balancing.h
index 8074a95caca7695f3808fdeaa780790e7854c8f8..d0e305a8eb91f248dbe2f40942a8340927b1fbb0 100644 (file)
--- a/src/gromacs/ewald/pme-load-balancing.h
+++ b/src/gromacs/ewald/pme-load-balancing.h
@@ -47,12 +47,12 @@
 #define GMX_EWALD_PME_LOAD_BALANCING_H
 
 #include "gromacs/mdtypes/forcerec.h"
-#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/interaction_const.h"
 #include "gromacs/mdtypes/state.h"
 #include "gromacs/timing/wallcycle.h"
 
 struct t_commrec;
+struct t_inputrec;
 
 /*! \brief Object to manage PME load balancing */
 struct pme_load_balancing_t;

diff --git a/src/gromacs/ewald/pme-only.cpp b/src/gromacs/ewald/pme-only.cpp
index bec779fc7a24a1a1561111aa4448d4b354d874de..326cf977f97c56aa20c0e62d444fed4d1af5ad9c 100644 (file)
--- a/src/gromacs/ewald/pme-only.cpp
+++ b/src/gromacs/ewald/pme-only.cpp
@@ -74,6 +74,7 @@
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdtypes/commrec.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/timing/cyclecounter.h"
 #include "gromacs/timing/wallcycle.h"
 #include "gromacs/utility/fatalerror.h"

diff --git a/src/gromacs/ewald/pme.h b/src/gromacs/ewald/pme.h
index 0290771b8daadf0de7be5c9c340b3f0ee85a81ae..9f4f06375bfad374afaff5fd91d9e976b0921f1c 100644 (file)
--- a/src/gromacs/ewald/pme.h
+++ b/src/gromacs/ewald/pme.h
@@ -53,7 +53,6 @@
 #include "gromacs/gmxlib/nrnb.h"
 #include "gromacs/math/vectypes.h"
 #include "gromacs/mdtypes/forcerec.h"
-#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/interaction_const.h"
 #include "gromacs/timing/wallcycle.h"
 #include "gromacs/timing/walltime_accounting.h"
@@ -61,6 +60,7 @@
 #include "gromacs/utility/real.h"
 
 struct t_commrec;
+struct t_inputrec;
 
 enum {
     GMX_SUM_GRID_FORWARD, GMX_SUM_GRID_BACKWARD

diff --git a/src/gromacs/fileio/enxio.h b/src/gromacs/fileio/enxio.h
index a3e7e9d0650654c8eb9f1cbed0ebefcdd14d6c68..d30278e97bbfc1f42d36dc0899526a492469d82e 100644 (file)
--- a/src/gromacs/fileio/enxio.h
+++ b/src/gromacs/fileio/enxio.h
@@ -38,7 +38,6 @@
 #define GMX_FILEIO_ENXIO_H
 
 #include "gromacs/fileio/xdr_datatype.h"
-#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/state.h"
 #include "gromacs/trajectory/energy.h"
 
@@ -48,6 +47,7 @@ extern "C" {
 
 struct gmx_groups_t;
 struct t_fileio;
+struct t_inputrec;
 
 /**************************************************************
  * These are the base datatypes + functions for reading and
@@ -188,7 +188,7 @@ gmx_bool do_enx(ener_file_t ef, t_enxframe *fr);
 /* Reads enx_frames, memory in fr is (re)allocated if necessary */
 
 void get_enx_state(const char *fn, real t,
-                   struct gmx_groups_t *groups, t_inputrec *ir,
+                   gmx_groups_t *groups, t_inputrec *ir,
                    t_state *state);
 /*
  * Reads state variables from enx file fn at time t.

diff --git a/src/gromacs/fileio/tngio.cpp b/src/gromacs/fileio/tngio.cpp
index 603c47c41b358441a02e6cd1f0bb42c41d3c9605..665a176f5300c05b602496bb913866b64f6309c5 100644 (file)
--- a/src/gromacs/fileio/tngio.cpp
+++ b/src/gromacs/fileio/tngio.cpp
@@ -44,6 +44,7 @@
 
 #include "gromacs/math/units.h"
 #include "gromacs/math/utilities.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/topology/ifunc.h"
 #include "gromacs/topology/topology.h"
 #include "gromacs/utility/basedefinitions.h"

diff --git a/src/gromacs/fileio/tngio.h b/src/gromacs/fileio/tngio.h
index 2867b3ca0e1d722d447de72c60e6a5f5614a0d20..58efdf53c56989fe68d5acfd2d1784bad8b1d624 100644 (file)
--- a/src/gromacs/fileio/tngio.h
+++ b/src/gromacs/fileio/tngio.h
@@ -39,17 +39,11 @@
 #include "tng/tng_io_fwd.h"
 
 #include "gromacs/math/vectypes.h"
-#include "gromacs/mdtypes/inputrec.h"
+#include "gromacs/utility/basedefinitions.h"
 #include "gromacs/utility/real.h"
 
-#ifdef __cplusplus
-extern "C" {
-#endif
-#if 0
-}
-#endif
-
 struct gmx_mtop_t;
+struct t_inputrec;
 
 /*! \brief Open a TNG trajectory file
  *
@@ -72,8 +66,8 @@ void gmx_tng_close(tng_trajectory_t *tng);
  * \param tng   Valid handle to a TNG trajectory
  * \param mtop  Pointer to a topology (can be NULL)
  */
-void gmx_tng_add_mtop(tng_trajectory_t         tng,
-                      const struct gmx_mtop_t *mtop);
+void gmx_tng_add_mtop(tng_trajectory_t  tng,
+                      const gmx_mtop_t *mtop);
 
 /*! \brief Do all TNG preparation for full-precision whole-system
  * trajectory writing during MD simulations.
@@ -82,9 +76,9 @@ void gmx_tng_add_mtop(tng_trajectory_t         tng,
  * \param mtop  Global topology
  * \param ir    Input settings (for writing frequencies)
  */
-void gmx_tng_prepare_md_writing(tng_trajectory_t         tng,
-                                const struct gmx_mtop_t *mtop,
-                                const t_inputrec        *ir);
+void gmx_tng_prepare_md_writing(tng_trajectory_t  tng,
+                                const gmx_mtop_t *mtop,
+                                const t_inputrec *ir);
 
 /*! \brief Set the default compression precision for TNG writing
  *
@@ -100,9 +94,9 @@ void gmx_tng_set_compression_precision(tng_trajectory_t tng,
  * \param mtop  Global topology
  * \param ir    Input settings (for writing frequencies)
  */
-void gmx_tng_prepare_low_prec_writing(tng_trajectory_t         tng,
-                                      const struct gmx_mtop_t *mtop,
-                                      const t_inputrec        *ir);
+void gmx_tng_prepare_low_prec_writing(tng_trajectory_t  tng,
+                                      const gmx_mtop_t *mtop,
+                                      const t_inputrec *ir);
 
 /*! \brief Write a frame to a TNG file
  *
@@ -144,8 +138,4 @@ void fflush_tng(tng_trajectory_t tng);
  */
 float gmx_tng_get_time_of_final_frame(tng_trajectory_t tng);
 
-#ifdef __cplusplus
-}
-#endif
-
 #endif /* GMX_FILEIO_TNGIO_H */

diff --git a/src/gromacs/fileio/tpxio.h b/src/gromacs/fileio/tpxio.h
index 3a3f2042b525b962ba198c7d7a9ec99e1c07dbd9..efd668498e672de31040d8cd12670b355054efa3 100644 (file)
--- a/src/gromacs/fileio/tpxio.h
+++ b/src/gromacs/fileio/tpxio.h
@@ -39,12 +39,12 @@
 
 #include <cstdio>
 
-#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/state.h"
 
 struct gmx_mtop_t;
 struct t_atoms;
 struct t_block;
+struct t_inputrec;
 struct t_topology;
 
 struct t_tpxheader
@@ -91,16 +91,16 @@ void read_tpxheader(const char *fn, t_tpxheader *tpx, gmx_bool TopOnlyOK,
  */
 
 void write_tpx_state(const char *fn,
-                     t_inputrec *ir, t_state *state, struct gmx_mtop_t *mtop);
+                     t_inputrec *ir, t_state *state, gmx_mtop_t *mtop);
 /* Write a file, and close it again.
  */
 
 void read_tpx_state(const char *fn,
                     t_inputrec *ir, t_state *state,
-                    struct gmx_mtop_t *mtop);
+                    gmx_mtop_t *mtop);
 int read_tpx(const char *fn,
              t_inputrec *ir, matrix box, int *natoms,
-             rvec *x, rvec *v, struct gmx_mtop_t *mtop);
+             rvec *x, rvec *v, gmx_mtop_t *mtop);
 /* Read a file, and close it again.
  * When step, t or lambda are NULL they will not be stored.
  * Returns ir->ePBC, if it could be read from the file.
@@ -108,7 +108,7 @@ int read_tpx(const char *fn,
 
 int read_tpx_top(const char *fn,
                  t_inputrec *ir, matrix box, int *natoms,
-                 rvec *x, rvec *v, struct t_topology *top);
+                 rvec *x, rvec *v, t_topology *top);
 /* As read_tpx, but for the old t_topology struct */
 
 gmx_bool fn2bTPX(const char *file);

diff --git a/src/gromacs/gmxana/gmx_disre.cpp b/src/gromacs/gmxana/gmx_disre.cpp
index d072f612954e10549a211d6425f0b8a1f435f199..85e2141b0950fa7c0b650a6c04b6d12f02ef90e5 100644 (file)
--- a/src/gromacs/gmxana/gmx_disre.cpp
+++ b/src/gromacs/gmxana/gmx_disre.cpp
@@ -61,6 +61,7 @@
 #include "gromacs/mdlib/mdatoms.h"
 #include "gromacs/mdlib/mdrun.h"
 #include "gromacs/mdtypes/fcdata.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/pbcutil/ishift.h"
 #include "gromacs/pbcutil/mshift.h"

diff --git a/src/gromacs/gmxana/gmx_energy.cpp b/src/gromacs/gmxana/gmx_energy.cpp
index 2318954aec8164234d52fd3ca84b1e4d77157a84..5fa85da27ff35f0874fddfe9318c60121bf27f88 100644 (file)
--- a/src/gromacs/gmxana/gmx_energy.cpp
+++ b/src/gromacs/gmxana/gmx_energy.cpp
@@ -56,6 +56,7 @@
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/mdebin.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/topology/ifunc.h"
 #include "gromacs/topology/mtop_util.h"

diff --git a/src/gromacs/gmxana/gmx_hbond.cpp b/src/gromacs/gmxana/gmx_hbond.cpp
index d3e699600861803715302c7a58297f25a52d1968..cd7a259b987f01604057f4c761821d880e9f208b 100644 (file)
--- a/src/gromacs/gmxana/gmx_hbond.cpp
+++ b/src/gromacs/gmxana/gmx_hbond.cpp
@@ -59,6 +59,7 @@
 #include "gromacs/math/functions.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/pbcutil/pbc.h"
 #include "gromacs/topology/ifunc.h"
 #include "gromacs/topology/index.h"

diff --git a/src/gromacs/gmxana/gmx_pme_error.cpp b/src/gromacs/gmxana/gmx_pme_error.cpp
index 1af6d2f5b4668d48134f97adfbadf1617d6f31e6..bb0eda1b0502f79e23238419cb15c8a2c795fa5e 100644 (file)
--- a/src/gromacs/gmxana/gmx_pme_error.cpp
+++ b/src/gromacs/gmxana/gmx_pme_error.cpp
@@ -52,6 +52,7 @@
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdtypes/commrec.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/random/random.h"
 #include "gromacs/topology/mtop_util.h"

diff --git a/src/gromacs/gmxana/gmx_spol.cpp b/src/gromacs/gmxana/gmx_spol.cpp
index 8468d8649d2cb9970aa67a77ecae6efd6dd3a17a..a9a4389f04b848d32b3ad71f14f769ccb83182d8 100644 (file)
--- a/src/gromacs/gmxana/gmx_spol.cpp
+++ b/src/gromacs/gmxana/gmx_spol.cpp
@@ -48,6 +48,7 @@
 #include "gromacs/math/functions.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/pbcutil/pbc.h"
 #include "gromacs/pbcutil/rmpbc.h"
 #include "gromacs/topology/index.h"

diff --git a/src/gromacs/gmxana/gmx_wham.cpp b/src/gromacs/gmxana/gmx_wham.cpp
index 09ba3042346107ad331ce5ae9f33100af0e93305..35c8ab922b8012e70e93b3f7607915d923713e25 100644 (file)
--- a/src/gromacs/gmxana/gmx_wham.cpp
+++ b/src/gromacs/gmxana/gmx_wham.cpp
@@ -60,6 +60,7 @@
 #include "gromacs/math/functions.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/mdtypes/pull-params.h"
 #include "gromacs/random/random.h"

diff --git a/src/gromacs/gmxpreprocess/readpull.cpp b/src/gromacs/gmxpreprocess/readpull.cpp
index 2234a270c87010bf4f4338e1359e1f182acc9f26..89f36a266caad8ec4a9e414e42a415c1fdcecc92 100644 (file)
--- a/src/gromacs/gmxpreprocess/readpull.cpp
+++ b/src/gromacs/gmxpreprocess/readpull.cpp
@@ -43,6 +43,7 @@
 #include "gromacs/gmxpreprocess/readir.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/mdatoms.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/mdtypes/pull-params.h"
 #include "gromacs/pbcutil/pbc.h"

diff --git a/src/gromacs/listed-forces/disre.cpp b/src/gromacs/listed-forces/disre.cpp
index 585620cd7fa61a760ee7c495df308537c177a329..f53c5e0df70b3ec216f63c882ed845eb84459bf2 100644 (file)
--- a/src/gromacs/listed-forces/disre.cpp
+++ b/src/gromacs/listed-forces/disre.cpp
@@ -53,6 +53,7 @@
 #include "gromacs/mdlib/main.h"
 #include "gromacs/mdtypes/commrec.h"
 #include "gromacs/mdtypes/fcdata.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/mdtypes/state.h"
 #include "gromacs/pbcutil/ishift.h"

diff --git a/src/gromacs/listed-forces/orires.cpp b/src/gromacs/listed-forces/orires.cpp
index 19166a25800a207d5fed76ec1b39b9b07f0cda17..cedf416267501fd9df0818b3cbf5e9cd81083ddf 100644 (file)
--- a/src/gromacs/listed-forces/orires.cpp
+++ b/src/gromacs/listed-forces/orires.cpp
@@ -48,6 +48,7 @@
 #include "gromacs/mdlib/main.h"
 #include "gromacs/mdtypes/commrec.h"
 #include "gromacs/mdtypes/fcdata.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/mdatom.h"
 #include "gromacs/mdtypes/state.h"
 #include "gromacs/pbcutil/ishift.h"

diff --git a/src/gromacs/listed-forces/position-restraints.cpp b/src/gromacs/listed-forces/position-restraints.cpp
index c751cfc6793a9410f94eb794c4cbb397928d1b52..34416aa18835cd9f5df818b146f28c0df57cceb1 100644 (file)
--- a/src/gromacs/listed-forces/position-restraints.cpp
+++ b/src/gromacs/listed-forces/position-restraints.cpp
@@ -54,6 +54,7 @@
 #include "gromacs/math/functions.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdtypes/forcerec.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/pbcutil/pbc.h"
 #include "gromacs/timing/wallcycle.h"

diff --git a/src/gromacs/mdlib/clincs.cpp b/src/gromacs/mdlib/clincs.cpp
index 7fca4a548adbdf96aa48e707c99df15430609b29..df1d87a93caae7eb5faebffb63ff0cbe67ce9aa0 100644 (file)
--- a/src/gromacs/mdlib/clincs.cpp
+++ b/src/gromacs/mdlib/clincs.cpp
@@ -56,6 +56,7 @@
 #include "gromacs/mdlib/gmx_omp_nthreads.h"
 #include "gromacs/mdlib/mdrun.h"
 #include "gromacs/mdtypes/commrec.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/pbcutil/pbc.h"
 #include "gromacs/pbcutil/pbc-simd.h"

diff --git a/src/gromacs/mdlib/constr.cpp b/src/gromacs/mdlib/constr.cpp
index 910298faff17f85601c84a399a0e9fec7c943bd6..3aa638dfa9438cecbe783814998ef229b1a51f58 100644 (file)
--- a/src/gromacs/mdlib/constr.cpp
+++ b/src/gromacs/mdlib/constr.cpp
@@ -58,6 +58,7 @@
 #include "gromacs/mdlib/mdrun.h"
 #include "gromacs/mdlib/splitter.h"
 #include "gromacs/mdtypes/commrec.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/pbcutil/pbc.h"
 #include "gromacs/pulling/pull.h"

diff --git a/src/gromacs/mdlib/constr.h b/src/gromacs/mdlib/constr.h
index 85079c3f1d1ef89d20de23fc254af73ec4747c69..8f781cac0cc6e8dc7d3d239f7a8d5b48c95d5943 100644 (file)
--- a/src/gromacs/mdlib/constr.h
+++ b/src/gromacs/mdlib/constr.h
@@ -40,12 +40,13 @@
 
 #include "gromacs/essentialdynamics/edsam.h"
 #include "gromacs/gmxlib/nrnb.h"
-#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/topology/idef.h"
 #include "gromacs/topology/ifunc.h"
 #include "gromacs/topology/topology.h"
 #include "gromacs/utility/real.h"
 
+struct t_inputrec;
+
 /* Abstract type for LINCS that is defined only in the file that uses it */
 typedef struct gmx_lincsdata *gmx_lincsdata_t;
 

diff --git a/src/gromacs/mdlib/force.cpp b/src/gromacs/mdlib/force.cpp
index cdd0daad5ca0af69a3e586fc212e8cc72acdc4a1..e08316442c42e8181d7a7161c9e106e1fb643cc1 100644 (file)
--- a/src/gromacs/mdlib/force.cpp
+++ b/src/gromacs/mdlib/force.cpp
@@ -61,6 +61,7 @@
 #include "gromacs/mdlib/ns.h"
 #include "gromacs/mdlib/qmmm.h"
 #include "gromacs/mdtypes/commrec.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/pbcutil/ishift.h"
 #include "gromacs/pbcutil/mshift.h"

diff --git a/src/gromacs/mdlib/genborn.cpp b/src/gromacs/mdlib/genborn.cpp
index 5d386eedd1cc1f42961ee51e22fba8497c94f031..4a3980eba90b7545fa68c4462a41de99c1f20fba 100644 (file)
--- a/src/gromacs/mdlib/genborn.cpp
+++ b/src/gromacs/mdlib/genborn.cpp
@@ -55,6 +55,7 @@
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/genborn_allvsall.h"
 #include "gromacs/mdtypes/commrec.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/mdtypes/nblist.h"
 #include "gromacs/pbcutil/ishift.h"

diff --git a/src/gromacs/mdlib/integrator.h b/src/gromacs/mdlib/integrator.h
index aa43b823c62f444581a0cdd408f95a2bd245a6cd..90edadaf0bafa056635cf131ba28a4f0974c35b0 100644 (file)
--- a/src/gromacs/mdlib/integrator.h
+++ b/src/gromacs/mdlib/integrator.h
@@ -47,7 +47,6 @@
 #include "gromacs/mdlib/vsite.h"
 #include "gromacs/mdtypes/fcdata.h"
 #include "gromacs/mdtypes/forcerec.h"
-#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/mdatom.h"
 #include "gromacs/mdtypes/state.h"
 #include "gromacs/timing/wallcycle.h"
@@ -60,6 +59,7 @@ struct gmx_membed_t;
 struct gmx_output_env_t;
 struct t_commrec;
 struct t_filenm;
+struct t_inputrec;
 
 namespace gmx
 {

diff --git a/src/gromacs/mdlib/mdatoms.cpp b/src/gromacs/mdlib/mdatoms.cpp
index 70bc5f5feba2dbb222c857385213eb0815bd85a8..ffa5825bec61fec865ce2060ebab9732e8ba7b0f 100644 (file)
--- a/src/gromacs/mdlib/mdatoms.cpp
+++ b/src/gromacs/mdlib/mdatoms.cpp
@@ -43,6 +43,7 @@
 #include "gromacs/math/functions.h"
 #include "gromacs/mdlib/gmx_omp_nthreads.h"
 #include "gromacs/mdlib/qmmm.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.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 a16ac5d1bb9fc512d238fb78f5e836415347df09..3b811031ed5445efe327e7695ddc43d20a1c5fb4 100644 (file)
--- a/src/gromacs/mdlib/mdatoms.h
+++ b/src/gromacs/mdlib/mdatoms.h
@@ -39,12 +39,12 @@
 
 #include <cstdio>
 
-#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/mdatom.h"
 #include "gromacs/utility/basedefinitions.h"
 #include "gromacs/utility/real.h"
 
 struct gmx_mtop_t;
+struct t_inputrec;
 
 t_mdatoms *init_mdatoms(FILE *fp, const gmx_mtop_t *mtop, gmx_bool bFreeEnergy);
 

diff --git a/src/gromacs/mdlib/mdebin.h b/src/gromacs/mdlib/mdebin.h
index 5e05e6e9643d49def1fac65b22dc33bdb64f25e3..d5980f9feef56e0947fbabed2a8e69ee71306a04 100644 (file)
--- a/src/gromacs/mdlib/mdebin.h
+++ b/src/gromacs/mdlib/mdebin.h
@@ -48,7 +48,10 @@ struct gmx_constr;
 struct gmx_ekindata_t;
 struct gmx_mtop_t;
 struct gmx_output_env_t;
+struct t_expanded;
 struct t_fcdata;
+struct t_grpopts;
+struct t_lambda;
 
 /* The functions & data structures here determine the content for outputting
    the .edr file; the file format and actual writing is done with functions

diff --git a/src/gromacs/mdlib/mdebin_bar.cpp b/src/gromacs/mdlib/mdebin_bar.cpp
index 03576a6858b7f2f963afb997623d6067db6d45d6..6f1e56174c21af995f97e0a759258846158ffbeb 100644 (file)
--- a/src/gromacs/mdlib/mdebin_bar.cpp
+++ b/src/gromacs/mdlib/mdebin_bar.cpp
@@ -45,6 +45,7 @@
 #include "gromacs/fileio/enxio.h"
 #include "gromacs/mdlib/mdebin.h"
 #include "gromacs/mdtypes/energyhistory.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/utility/fatalerror.h"
 #include "gromacs/utility/smalloc.h"

diff --git a/src/gromacs/mdlib/mdoutf.cpp b/src/gromacs/mdlib/mdoutf.cpp
index c31b316f077351c1d7e503e0b2a805b43e8971fc..b2e10f88bdbc742552025c3e1353c1c8888a21ed 100644 (file)
--- a/src/gromacs/mdlib/mdoutf.cpp
+++ b/src/gromacs/mdlib/mdoutf.cpp
@@ -49,6 +49,7 @@
 #include "gromacs/mdlib/mdrun.h"
 #include "gromacs/mdlib/trajectory_writing.h"
 #include "gromacs/mdtypes/commrec.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/timing/wallcycle.h"
 #include "gromacs/utility/fatalerror.h"

diff --git a/src/gromacs/mdlib/mdoutf.h b/src/gromacs/mdlib/mdoutf.h
index d77890add8c2ef900dd0e8471cf81e165fab62f2..f2db7264bfd455d6dd2d0a9d3ee6265b67ba88d5 100644 (file)
--- a/src/gromacs/mdlib/mdoutf.h
+++ b/src/gromacs/mdlib/mdoutf.h
@@ -39,7 +39,6 @@
 
 #include "gromacs/fileio/enxio.h"
 #include "gromacs/math/vectypes.h"
-#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/timing/wallcycle.h"
 #include "gromacs/utility/basedefinitions.h"
 
@@ -47,6 +46,7 @@ struct gmx_mtop_t;
 struct gmx_output_env_t;
 struct t_commrec;
 struct t_filenm;
+struct t_inputrec;
 
 typedef struct gmx_mdoutf *gmx_mdoutf_t;
 

diff --git a/src/gromacs/mdlib/mdrun_signalling.h b/src/gromacs/mdlib/mdrun_signalling.h
index 1531c2a45040b608121a8e22c73e0a0de4270f6b..55d6ecfdf9c82a9de3468ffd56e498ba8539160c 100644 (file)
--- a/src/gromacs/mdlib/mdrun_signalling.h
+++ b/src/gromacs/mdlib/mdrun_signalling.h
@@ -49,10 +49,10 @@
 #ifndef GMX_MDLIB_MDRUN_SIGNALLING_H
 #define GMX_MDLIB_MDRUN_SIGNALLING_H
 
-#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/utility/real.h"
 
 struct t_commrec;
+struct t_inputrec;
 
 namespace gmx
 {

diff --git a/src/gromacs/mdlib/ns.cpp b/src/gromacs/mdlib/ns.cpp
index f6aadbb22f35aac28aed573958595cbbf53b7fa0..9615331d465dd45669d4cd916db7904eb6c293f0 100644 (file)
--- a/src/gromacs/mdlib/ns.cpp
+++ b/src/gromacs/mdlib/ns.cpp
@@ -60,6 +60,7 @@
 #include "gromacs/mdlib/qmmm.h"
 #include "gromacs/mdtypes/commrec.h"
 #include "gromacs/mdtypes/group.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/pbcutil/ishift.h"
 #include "gromacs/pbcutil/pbc.h"

diff --git a/src/gromacs/mdlib/perf_est.cpp b/src/gromacs/mdlib/perf_est.cpp
index 2cd1f85bcb9da2fc64c9dac503b9a6b722210e2d..f8f4dc51127477e381824f5689a6010447c2a5df 100644 (file)
--- a/src/gromacs/mdlib/perf_est.cpp
+++ b/src/gromacs/mdlib/perf_est.cpp
@@ -46,6 +46,7 @@
 #include "gromacs/mdlib/nbnxn_consts.h"
 #include "gromacs/mdlib/nbnxn_search.h"
 #include "gromacs/mdtypes/commrec.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/simd/simd.h"
 #include "gromacs/topology/ifunc.h"

diff --git a/src/gromacs/mdlib/perf_est.h b/src/gromacs/mdlib/perf_est.h
index cd5a35c1849ae2413010f15b1ebbea0cc5f9b51d..810f822d29fdb3b91a136cef6f78eefefb169ce9 100644 (file)
--- a/src/gromacs/mdlib/perf_est.h
+++ b/src/gromacs/mdlib/perf_est.h
@@ -38,10 +38,10 @@
 #define GMX_MDLIB_PERF_EST_H
 
 #include "gromacs/math/vectypes.h"
-#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/utility/basedefinitions.h"
 
 struct gmx_mtop_t;
+struct t_inputrec;
 
 void count_bonded_distances(const gmx_mtop_t *mtop, const t_inputrec *ir,
                             double *ndistance_c, double *ndistance_simd);

diff --git a/src/gromacs/mdlib/qmmm.cpp b/src/gromacs/mdlib/qmmm.cpp
index 9d51c5833d1d34dcb9787062c90aff17061c2197..9e04f796f57d427b33cc6afe7b857a3e1ead5f03 100644 (file)
--- a/src/gromacs/mdlib/qmmm.cpp
+++ b/src/gromacs/mdlib/qmmm.cpp
@@ -59,6 +59,7 @@
 #include "gromacs/mdlib/force.h"
 #include "gromacs/mdlib/ns.h"
 #include "gromacs/mdtypes/commrec.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/mdtypes/mdatom.h"
 #include "gromacs/mdtypes/nblist.h"

diff --git a/src/gromacs/mdlib/rf_util.cpp b/src/gromacs/mdlib/rf_util.cpp
index 602bc469a968d7f36f00e242eb8b810f910e8731..80bd94c024c2bfe76054083f18f14e9ec7d3f55e 100644 (file)
--- a/src/gromacs/mdlib/rf_util.cpp
+++ b/src/gromacs/mdlib/rf_util.cpp
@@ -42,6 +42,7 @@
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/force.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/mdtypes/mdatom.h"
 #include "gromacs/pbcutil/ishift.h"

diff --git a/src/gromacs/mdlib/shakef.cpp b/src/gromacs/mdlib/shakef.cpp
index 3dade7c9ed25d005edc7f1bdb26fdaa802c0e2ba..d5b320b821fcefc1ce8bcdb782d14e166106bd5a 100644 (file)
--- a/src/gromacs/mdlib/shakef.cpp
+++ b/src/gromacs/mdlib/shakef.cpp
@@ -42,6 +42,7 @@
 #include "gromacs/math/functions.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/constr.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/utility/smalloc.h"
 

diff --git a/src/gromacs/mdlib/shellfc.cpp b/src/gromacs/mdlib/shellfc.cpp
index 79d35c8b3e950dafb00ceee02eb00644aa6ca9a2..17579a15f77a5a723b2ce824de2f153c41f192fc 100644 (file)
--- a/src/gromacs/mdlib/shellfc.cpp
+++ b/src/gromacs/mdlib/shellfc.cpp
@@ -59,6 +59,7 @@
 #include "gromacs/mdlib/sim_util.h"
 #include "gromacs/mdlib/vsite.h"
 #include "gromacs/mdtypes/commrec.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/pbcutil/mshift.h"
 #include "gromacs/pbcutil/pbc.h"

diff --git a/src/gromacs/mdlib/tpi.cpp b/src/gromacs/mdlib/tpi.cpp
index 816bc26d3f692273f7a2fd47bd14f5eb140843f3..9c7f9163a2a1edb743eab77ed8031403ad93be05 100644 (file)
--- a/src/gromacs/mdlib/tpi.cpp
+++ b/src/gromacs/mdlib/tpi.cpp
@@ -76,6 +76,7 @@
 #include "gromacs/mdlib/vsite.h"
 #include "gromacs/mdtypes/commrec.h"
 #include "gromacs/mdtypes/group.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/pbcutil/pbc.h"
 #include "gromacs/random/random.h"

diff --git a/src/gromacs/mdlib/trajectory_writing.cpp b/src/gromacs/mdlib/trajectory_writing.cpp
index 6027ac63e86b0baafe682c65c3c5b0b6adcb5fb2..766f63914e4db2aa6e92e8ac92cce80ae6a43182 100644 (file)
--- a/src/gromacs/mdlib/trajectory_writing.cpp
+++ b/src/gromacs/mdlib/trajectory_writing.cpp
@@ -44,6 +44,7 @@
 #include "gromacs/mdlib/sim_util.h"
 #include "gromacs/mdtypes/commrec.h"
 #include "gromacs/mdtypes/energyhistory.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/timing/wallcycle.h"
 #include "gromacs/topology/topology.h"
 #include "gromacs/utility/smalloc.h"

diff --git a/src/gromacs/mdlib/vcm.cpp b/src/gromacs/mdlib/vcm.cpp
index 529ecfe21cec8a8a87c3bddcb39f5ef23eea4ce5..0cd66caf9a9a0c677b9e171f530467ed02b5c80f 100644 (file)
--- a/src/gromacs/mdlib/vcm.cpp
+++ b/src/gromacs/mdlib/vcm.cpp
@@ -44,6 +44,7 @@
 #include "gromacs/math/invertmatrix.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/math/vecdump.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/pbcutil/pbc.h"
 #include "gromacs/topology/topology.h"

diff --git a/src/gromacs/mdlib/vcm.h b/src/gromacs/mdlib/vcm.h
index 0bf9c388ef16f71fd2bbe594ad8451d38df41163..ef5793d701897b73f1d746421014a868f6c47922 100644 (file)
--- a/src/gromacs/mdlib/vcm.h
+++ b/src/gromacs/mdlib/vcm.h
@@ -40,12 +40,12 @@
 #include <stdio.h>
 
 #include "gromacs/math/vectypes.h"
-#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/mdatom.h"
 #include "gromacs/utility/basedefinitions.h"
 #include "gromacs/utility/real.h"
 
 struct gmx_groups_t;
+struct t_inputrec;
 
 typedef struct {
     int        nr;             /* Number of groups                    */

diff --git a/src/gromacs/mdtypes/forcerec.h b/src/gromacs/mdtypes/forcerec.h
index 95e5bd86fc29338879b7b54e5cf0f2d038f2c7fb..559598d298bd96e586835a59d2012dc342890b98 100644 (file)
--- a/src/gromacs/mdtypes/forcerec.h
+++ b/src/gromacs/mdtypes/forcerec.h
@@ -38,8 +38,8 @@
 #define GMX_MDTYPES_TYPES_FORCEREC_H
 
 #include "gromacs/math/vectypes.h"
-#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/interaction_const.h"
+#include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/topology/idef.h"
 #include "gromacs/utility/basedefinitions.h"
 #include "gromacs/utility/real.h"

diff --git a/src/gromacs/pbcutil/boxutilities.h b/src/gromacs/pbcutil/boxutilities.h
index 6ae7600706e1c898521f3dbdbce6c02ed797c73e..6d677debf3c0a82f2d24e8a7acad85449078815b 100644 (file)
--- a/src/gromacs/pbcutil/boxutilities.h
+++ b/src/gromacs/pbcutil/boxutilities.h
@@ -38,10 +38,10 @@
 #include <stdio.h>
 
 #include "gromacs/math/vectypes.h"
-#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/utility/basedefinitions.h"
 #include "gromacs/utility/real.h"
 
+struct t_inputrec;
 struct t_state;
 
 /*! \brief Make sure the relative box shape remains the same

diff --git a/src/gromacs/pbcutil/pbc.h b/src/gromacs/pbcutil/pbc.h
index 2811c5b33a5ca431a698f6713010005a62881010..ea0148da22b331e4befe07e56197066ffd2c2c2e 100644 (file)
--- a/src/gromacs/pbcutil/pbc.h
+++ b/src/gromacs/pbcutil/pbc.h
@@ -40,11 +40,11 @@
 #include <stdio.h>
 
 #include "gromacs/math/vectypes.h"
-#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/utility/basedefinitions.h"
 #include "gromacs/utility/real.h"
 
 struct gmx_domdec_t;
+struct t_inputrec;
 
 #ifdef __cplusplus
 extern "C" {

diff --git a/src/gromacs/pulling/pull.cpp b/src/gromacs/pulling/pull.cpp
index 754924ac6a14265e9f283b0fee829bd950f9aa5e..4877c9a9ebdd617daf88cfcddc19b5bae6b735a3 100644 (file)
--- a/src/gromacs/pulling/pull.cpp
+++ b/src/gromacs/pulling/pull.cpp
@@ -59,6 +59,7 @@
 #include "gromacs/math/vectypes.h"
 #include "gromacs/mdlib/mdrun.h"
 #include "gromacs/mdtypes/commrec.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/mdtypes/mdatom.h"
 #include "gromacs/pbcutil/pbc.h"

diff --git a/src/gromacs/tools/check.cpp b/src/gromacs/tools/check.cpp
index a4345d15797e9f891d4a6e3c74b04120344c0b21..ef6f82b732f82f8573567e6e0f591887e900f403 100644 (file)
--- a/src/gromacs/tools/check.cpp
+++ b/src/gromacs/tools/check.cpp
@@ -50,6 +50,7 @@
 #include "gromacs/math/functions.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/pbcutil/pbc.h"
 #include "gromacs/tools/compare.h"

diff --git a/src/gromacs/tools/compare.cpp b/src/gromacs/tools/compare.cpp
index 60808f9e01867c079b5e39ca186deee769069cf3..00703d33e4f00cbbce8c50c03004e3c73295a81a 100644 (file)
--- a/src/gromacs/tools/compare.cpp
+++ b/src/gromacs/tools/compare.cpp
@@ -47,6 +47,7 @@
 #include "gromacs/fileio/enxio.h"
 #include "gromacs/fileio/tpxio.h"
 #include "gromacs/fileio/trxio.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/mdtypes/pull-params.h"
 #include "gromacs/topology/ifunc.h"

diff --git a/src/gromacs/tools/dump.cpp b/src/gromacs/tools/dump.cpp
index 09920d4e434e8a76cf323dade6641fa1518a4e0b..8ecb0503e41afc12b252f6874531481105756ac7 100644 (file)
--- a/src/gromacs/tools/dump.cpp
+++ b/src/gromacs/tools/dump.cpp
@@ -57,6 +57,7 @@
 #include "gromacs/linearalgebra/sparsematrix.h"
 #include "gromacs/math/vecdump.h"
 #include "gromacs/mdtypes/forcerec.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/mdtypes/state.h"
 #include "gromacs/topology/mtop_util.h"

diff --git a/src/programs/mdrun/membed.cpp b/src/programs/mdrun/membed.cpp
index 1d2a93de872367a5cabab983be3986e2d651e8a7..59484e746c4e87d573cb8c77a1d35b316bc9cee6 100644 (file)
--- a/src/programs/mdrun/membed.cpp
+++ b/src/programs/mdrun/membed.cpp
@@ -46,6 +46,7 @@
 #include "gromacs/gmxlib/network.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdtypes/commrec.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/pbcutil/pbc.h"
 #include "gromacs/topology/index.h"

diff --git a/src/programs/mdrun/repl_ex.cpp b/src/programs/mdrun/repl_ex.cpp
index 3b17b7315a85fd5d9b066aa73a8b31226e0ba417..e8f189aeff4b3642fbb77c439f46c1a04a7dbf67 100644 (file)
--- a/src/programs/mdrun/repl_ex.cpp
+++ b/src/programs/mdrun/repl_ex.cpp
@@ -49,6 +49,7 @@
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/main.h"
 #include "gromacs/mdtypes/commrec.h"
+#include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/random/random.h"
 #include "gromacs/utility/fatalerror.h"