Removed types/forcerec.h from typedefs.h

Change-Id: I661ec8b39121dcf60f5f7751e282e33498acea07

diff --git a/src/gromacs/fileio/tpxio.cpp b/src/gromacs/fileio/tpxio.cpp
index a80ffe01e60a5ec90ca3cbb1e18b476a219201a1..9d360d169a997c7faee99355860a4c113bbff478 100644 (file)
--- a/src/gromacs/fileio/tpxio.cpp
+++ b/src/gromacs/fileio/tpxio.cpp
@@ -50,6 +50,7 @@
 #include "gromacs/fileio/gmxfio-xdr.h"
 #include "gromacs/legacyheaders/copyrite.h"
 #include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/typedefs.h"
 #include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/topology/block.h"

diff --git a/src/gromacs/gmxlib/nonbonded/nb_free_energy.c b/src/gromacs/gmxlib/nonbonded/nb_free_energy.c
index b4a0200fd1f57be757749770ef1f175a32c784a3..f383b0df2bbefb254e38f738598f8196e8d6223d 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/nb_free_energy.c
+++ b/src/gromacs/gmxlib/nonbonded/nb_free_energy.c
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015, 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.
@@ -44,7 +44,7 @@
 #include "gromacs/legacyheaders/macros.h"
 #include "gromacs/legacyheaders/nonbonded.h"
 #include "gromacs/legacyheaders/nrnb.h"
-#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/forcerec.h"
 #include "gromacs/math/vec.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 1672375f0811d480e0ba5e26465fe3ceca199de7..5573eec6cbd82f3049ad6614adf424922cb9e36c 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, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015, 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.
@@ -41,6 +41,8 @@
 #include "gromacs/gmxlib/nonbonded/nb_kernel.h"
 #include "gromacs/legacyheaders/typedefs.h"
 
+struct t_forcerec;
+
 #ifdef __cplusplus
 extern "C" {
 #endif

diff --git a/src/gromacs/gmxlib/nonbonded/nb_kernel.h b/src/gromacs/gmxlib/nonbonded/nb_kernel.h
index 76f884aa868bd679af18c9d39741f2ea79f6648e..256ad6d6ab71f14c314035fe2dbb5edc2c932a37 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/nb_kernel.h
+++ b/src/gromacs/gmxlib/nonbonded/nb_kernel.h
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2012,2014, by the GROMACS development team, led by
+ * Copyright (c) 2012,2014,2015, 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.
@@ -42,8 +42,8 @@ extern "C" {
 } /* fixes auto-indentation problems */
 #endif
 
-
 #include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/forcerec.h"
 #include "gromacs/legacyheaders/types/simple.h"
 
 /* Structure to collect kernel data not available in forcerec or mdatoms structures.

diff --git a/src/gromacs/imd/imd.h b/src/gromacs/imd/imd.h
index 31f9ca68bdb0fdc325b50218ac7d45b19b556e99..c95f990e8cc8c334a4f2c9d3de6a3bd0ffbf6c41 100644 (file)
--- a/src/gromacs/imd/imd.h
+++ b/src/gromacs/imd/imd.h
@@ -72,6 +72,7 @@
 #endif
 
 struct gmx_domdec_t;
+struct gmx_enerdata_t;
 struct gmx_mtop_t;
 
 static const char IMDstr[] = "IMD:";  /**< Tag output from the IMD module with this string. */

diff --git a/src/gromacs/legacyheaders/force.h b/src/gromacs/legacyheaders/force.h
index 647171e908c80e8ad39adeb78033046623f9f3e9..c14eb938017db1183cab882434724902bc4d4b03 100644 (file)
--- a/src/gromacs/legacyheaders/force.h
+++ b/src/gromacs/legacyheaders/force.h
@@ -45,6 +45,7 @@
 #include "gromacs/legacyheaders/vsite.h"
 #include "gromacs/legacyheaders/types/fcdata.h"
 #include "gromacs/legacyheaders/types/force_flags.h"
+#include "gromacs/legacyheaders/types/forcerec.h"
 #include "gromacs/timing/wallcycle.h"
 
 struct t_commrec;

diff --git a/src/gromacs/legacyheaders/genborn.h b/src/gromacs/legacyheaders/genborn.h
index 3b100a06964d8ce4cbd7bfab1132be9b05c1ae03..8a2b1fd983b3ae112d813c22388138f380b57b24 100644 (file)
--- a/src/gromacs/legacyheaders/genborn.h
+++ b/src/gromacs/legacyheaders/genborn.h
@@ -41,7 +41,12 @@
 
 #include "gromacs/legacyheaders/typedefs.h"
 
+struct gmx_genborn_t;
+struct gmx_enerdata_t;
 struct t_commrec;
+struct t_forcerec;
+struct t_graph;
+struct t_pbc;
 
 #ifdef __cplusplus
 extern "C" {
@@ -57,17 +62,15 @@ extern "C" {
 #define STILL_P5INV (1.0/STILL_P5)
 #define STILL_PIP5  (M_PI*STILL_P5)
 
-struct t_graph;
-struct t_pbc;
 
 /* Initialise GB stuff */
-int init_gb(gmx_genborn_t **p_born,
-            t_forcerec *fr, const t_inputrec *ir,
+int init_gb(struct gmx_genborn_t **p_born,
+            struct t_forcerec *fr, const t_inputrec *ir,
             const gmx_mtop_t *mtop, int gb_algorithm);
 
 
 /* Born radii calculations, both with and without SSE acceleration */
-int calc_gb_rad(struct t_commrec *cr, t_forcerec *fr, t_inputrec *ir, gmx_localtop_t *top, rvec x[], t_nblist *nl, gmx_genborn_t *born, t_mdatoms *md, t_nrnb     *nrnb);
+int calc_gb_rad(struct t_commrec *cr, struct t_forcerec *fr, t_inputrec *ir, gmx_localtop_t *top, rvec x[], t_nblist *nl, struct gmx_genborn_t *born, t_mdatoms *md, t_nrnb     *nrnb);
 
 
 
@@ -82,18 +85,18 @@ real gb_bonds_tab(rvec x[], rvec f[], rvec fshift[], real *charge, real *p_gbtab
 
 /* Functions for calculating adjustments due to ie chain rule terms */
 void
-calc_gb_forces(struct t_commrec *cr, t_mdatoms *md, gmx_genborn_t *born, gmx_localtop_t *top,
-               rvec x[], rvec f[], t_forcerec *fr, t_idef *idef, int gb_algorithm, int sa_algorithm, t_nrnb *nrnb,
-               const struct t_pbc *pbc, const struct t_graph *graph, gmx_enerdata_t *enerd);
+calc_gb_forces(struct t_commrec *cr, t_mdatoms *md, struct gmx_genborn_t *born, gmx_localtop_t *top,
+               rvec x[], rvec f[], struct t_forcerec *fr, t_idef *idef, int gb_algorithm, int sa_algorithm, t_nrnb *nrnb,
+               const struct t_pbc *pbc, const struct t_graph *graph, struct gmx_enerdata_t *enerd);
 
 
 int
 make_gb_nblist(struct t_commrec *cr, int gb_algorithm,
                rvec x[], matrix box,
-               t_forcerec *fr, t_idef *idef, struct t_graph *graph, gmx_genborn_t *born);
+               struct t_forcerec *fr, t_idef *idef, struct t_graph *graph, struct gmx_genborn_t *born);
 
 void
-make_local_gb(const struct t_commrec *cr, gmx_genborn_t *born, int gb_algorithm);
+make_local_gb(const struct t_commrec *cr, struct gmx_genborn_t *born, int gb_algorithm);
 
 #ifdef __cplusplus
 }

diff --git a/src/gromacs/legacyheaders/gmx_detect_hardware.h b/src/gromacs/legacyheaders/gmx_detect_hardware.h
index 91d77196f2c714e807f22e537fa5e3260d6bfd15..ceb8ef889ef3579e6d870f87b5fa9b15d7299a93 100644 (file)
--- a/src/gromacs/legacyheaders/gmx_detect_hardware.h
+++ b/src/gromacs/legacyheaders/gmx_detect_hardware.h
@@ -38,6 +38,9 @@
 
 #include "gromacs/legacyheaders/typedefs.h"
 
+struct gmx_gpu_info_t;
+struct gmx_gpu_opt_t;
+struct gmx_hw_info_t;
 struct t_commrec;
 
 #ifdef __cplusplus
@@ -84,11 +87,11 @@ void gmx_select_gpu_ids(FILE *fplog, const struct t_commrec *cr,
 
 /* Check the consistency of hw_opt with hwinfo.
    This function should be called once on each MPI rank. */
-void gmx_check_hw_runconf_consistency(FILE                   *fplog,
-                                      const gmx_hw_info_t    *hwinfo,
-                                      const struct t_commrec *cr,
-                                      const gmx_hw_opt_t     *hw_opt,
-                                      gmx_bool                bUseGPU);
+void gmx_check_hw_runconf_consistency(FILE                       *fplog,
+                                      const struct gmx_hw_info_t *hwinfo,
+                                      const struct t_commrec     *cr,
+                                      const struct gmx_hw_opt_t  *hw_opt,
+                                      gmx_bool                    bUseGPU);
 #endif
 
 

diff --git a/src/gromacs/legacyheaders/mdebin.h b/src/gromacs/legacyheaders/mdebin.h
index 769daa5e2a4d324ab7b81bd882ddd8c20556c3f7..4258c974c99c048f09d8d57d6b6f66ec5865c850 100644 (file)
--- a/src/gromacs/legacyheaders/mdebin.h
+++ b/src/gromacs/legacyheaders/mdebin.h
@@ -42,11 +42,12 @@
 
 #include "gromacs/fileio/enxio.h"
 #include "gromacs/legacyheaders/ebin.h"
-#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/forcerec.h"
 #include "gromacs/legacyheaders/types/state.h"
 
 struct gmx_constr;
 struct gmx_ekindata_t;
+struct gmx_mtop_t;
 struct gmx_output_env_t;
 struct t_fcdata;
 

diff --git a/src/gromacs/legacyheaders/names.h b/src/gromacs/legacyheaders/names.h
index ac61c72ec01f3d3a2806632a2f6c2b1ce9a91305..2d88c6ec902d575a6373338c258dd2c1279db357 100644 (file)
--- a/src/gromacs/legacyheaders/names.h
+++ b/src/gromacs/legacyheaders/names.h
@@ -38,8 +38,9 @@
 #ifndef _names_h
 #define _names_h
 
-
-#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/forcerec.h"
+#include "gromacs/topology/atoms.h"
+#include "gromacs/topology/topology.h"
 
 #ifdef __cplusplus
 extern "C" {

diff --git a/src/gromacs/legacyheaders/nonbonded.h b/src/gromacs/legacyheaders/nonbonded.h
index 3b7b75e949834f1445e052354918ab1b0d1389e0..3106e5e41e5619f221c2fabbc44428411218ac1b 100644 (file)
--- a/src/gromacs/legacyheaders/nonbonded.h
+++ b/src/gromacs/legacyheaders/nonbonded.h
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015, 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.
@@ -39,6 +39,7 @@
 #define _nonbonded_h
 
 #include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/forcerec.h"
 
 #ifdef __cplusplus
 extern "C" {
@@ -48,8 +49,8 @@ extern "C" {
 #endif
 
 void
-gmx_nonbonded_setup(t_forcerec *   fr,
-                    gmx_bool       bGenericKernelOnly);
+gmx_nonbonded_setup(struct t_forcerec *   fr,
+                    gmx_bool              bGenericKernelOnly);
 
 
 
@@ -70,7 +71,7 @@ gmx_nonbonded_set_kernel_pointers(FILE *       fplog,
 #define GMX_NONBONDED_DO_SR             (1<<5)
 
 void
-do_nonbonded(t_forcerec *fr,
+do_nonbonded(struct t_forcerec *fr,
              rvec x[], rvec f_shortrange[], rvec f_longrange[], t_mdatoms *md, t_blocka *excl,
              gmx_grppairener_t *grppener,
              t_nrnb *nrnb, real *lambda, real dvdlambda[],

diff --git a/src/gromacs/legacyheaders/ns.h b/src/gromacs/legacyheaders/ns.h
index 0822c2f29fbd489b366ab195e577b90314d32e8e..5b5ef7fdd6d665941b4088a2e5fadbed6dc48168 100644 (file)
--- a/src/gromacs/legacyheaders/ns.h
+++ b/src/gromacs/legacyheaders/ns.h
@@ -44,7 +44,9 @@
 #include "gromacs/legacyheaders/tgroup.h"
 #include "gromacs/legacyheaders/typedefs.h"
 
+struct gmx_ns_t;
 struct t_commrec;
+struct t_forcerec;
 
 #ifdef __cplusplus
 extern "C" {

diff --git a/src/gromacs/legacyheaders/nsgrid.h b/src/gromacs/legacyheaders/nsgrid.h
index f9ecb1318a8f88f60f8b724e6bf2bfd3dc3e3c5a..30289a4b1931a5c50f9c58f769ef3f6a0a34badf 100644 (file)
--- a/src/gromacs/legacyheaders/nsgrid.h
+++ b/src/gromacs/legacyheaders/nsgrid.h
@@ -40,6 +40,7 @@
 struct gmx_domdec_t;
 struct gmx_domdec_zones_t;
 struct gmx_ddbox_t;
+struct t_forcerec;
 
 #ifdef __cplusplus
 extern "C" {

diff --git a/src/gromacs/legacyheaders/typedefs.h b/src/gromacs/legacyheaders/typedefs.h
index f7c6aaba35a6a34baeeb08535bbd7cd4e3c37c43..d7badfc60a43ebf2be127bf2990cde8cedb8ae25 100644 (file)
--- a/src/gromacs/legacyheaders/typedefs.h
+++ b/src/gromacs/legacyheaders/typedefs.h
@@ -42,7 +42,6 @@
 /* DEPRECATED! value for signaling unitialized variables */
 #define NOTSET -12345
 
-#include "gromacs/legacyheaders/types/forcerec.h"
 #include "gromacs/legacyheaders/types/inputrec.h"
 #include "gromacs/legacyheaders/types/mdatom.h"
 #include "gromacs/legacyheaders/types/nblist.h"

diff --git a/src/gromacs/legacyheaders/types/forcerec.h b/src/gromacs/legacyheaders/types/forcerec.h
index c0d8aa99192648668186357c03be75126fb60a33..3e5fa92a7be3eefe63b9afedcb72ff1280e69152 100644 (file)
--- a/src/gromacs/legacyheaders/types/forcerec.h
+++ b/src/gromacs/legacyheaders/types/forcerec.h
@@ -153,12 +153,12 @@ enum {
     egCOUL14, egLJ14, egGB, egNR
 };
 
-typedef struct {
+typedef struct gmx_grppairener_t {
     int   nener;      /* The number of energy group pairs     */
     real *ener[egNR]; /* Energy terms for each pair of groups */
 } gmx_grppairener_t;
 
-typedef struct {
+typedef struct gmx_enerdata_t {
     real              term[F_NRE];         /* The energies for all different interaction types */
     gmx_grppairener_t grpp;
     double            dvdl_lin[efptNR];    /* Contributions to dvdl with linear lam-dependence */
@@ -188,7 +188,7 @@ struct gmx_ewald_tab_t;
 
 typedef struct ewald_corr_thread_t ewald_corr_thread_t;
 
-typedef struct {
+typedef struct t_forcerec {
     interaction_const_t *ic;
 
     /* Domain Decomposition */

diff --git a/src/gromacs/legacyheaders/types/genborn.h b/src/gromacs/legacyheaders/types/genborn.h
index cfc9b4709ec39989469bae7037aaab7e515832df..21c3c837837456bd85efac84eeb94c1100d3607e 100644 (file)
--- a/src/gromacs/legacyheaders/types/genborn.h
+++ b/src/gromacs/legacyheaders/types/genborn.h
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2008, The GROMACS development team.
- * Copyright (c) 2010,2014, by the GROMACS development team, led by
+ * Copyright (c) 2010,2014,2015, 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.
@@ -55,7 +55,7 @@ typedef struct
 typedef struct gbtmpnbls *gbtmpnbls_t;
 
 /* Struct to hold all the information for GB */
-typedef struct
+typedef struct gmx_genborn_t
 {
     int nr;                   /* number of atoms, length of arrays below */
     int n12;                  /* number of 1-2 (bond) interactions       */

diff --git a/src/gromacs/legacyheaders/types/hw_info.h b/src/gromacs/legacyheaders/types/hw_info.h
index 0b43557ed3f759a4483c7aef618243c658d5a522..e4f6cd6d73c6c9640581af912274f6e07f80abe5 100644 (file)
--- a/src/gromacs/legacyheaders/types/hw_info.h
+++ b/src/gromacs/legacyheaders/types/hw_info.h
@@ -75,7 +75,7 @@ struct gmx_gpu_info_t
  * It is initialized by gmx_detect_hardware().
  * NOTE: this structure may only contain structures that are globally valid
  *       (i.e. must be able to be shared among all threads) */
-typedef struct
+typedef struct gmx_hw_info_t
 {
     /* Data for our local physical node */
     struct gmx_gpu_info_t gpu_info;          /* Information about GPUs detected in the system */
@@ -116,7 +116,7 @@ enum {
 };
 
 /* GPU device selection information -- includes either CUDA or OpenCL devices */
-typedef struct
+typedef struct gmx_gpu_opt_t
 {
     char     *gpu_id;           /* GPU id's to use, each specified as chars */
     gmx_bool  bUserSet;         /* true if the GPUs in dev_use are manually provided by the user */
@@ -128,7 +128,7 @@ typedef struct
 } gmx_gpu_opt_t;
 
 /* Threading and GPU options, can be set automatically or by the user */
-typedef struct {
+typedef struct gmx_hw_opt_t {
     int           nthreads_tot;        /* Total number of threads requested (TMPI) */
     int           nthreads_tmpi;       /* Number of TMPI threads requested         */
     int           nthreads_omp;        /* Number of OpenMP threads requested       */

diff --git a/src/gromacs/legacyheaders/types/ns.h b/src/gromacs/legacyheaders/types/ns.h
index e141407525bdb105ca80a144d4d046fbe0e0e217..d956ffd36fab533ef02e1647ef8362e9218710ec 100644 (file)
--- a/src/gromacs/legacyheaders/types/ns.h
+++ b/src/gromacs/legacyheaders/types/ns.h
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2008, The GROMACS development team.
- * Copyright (c) 2010,2014, by the GROMACS development team, led by
+ * Copyright (c) 2010,2014,2015, 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.
@@ -61,7 +61,7 @@ typedef struct {
     atom_id jcg[MAX_CG];
 } t_ns_buf;
 
-typedef struct {
+typedef struct gmx_ns_t {
     gmx_bool      bCGlist;
     atom_id      *simple_aaj;
     t_grid       *grid;

diff --git a/src/gromacs/legacyheaders/types/qmmmrec.h b/src/gromacs/legacyheaders/types/qmmmrec.h
index 7bbd8806e04bb0de1d8a251aa0ba783a7b859140..e8cdc1de3d90d1fd8597054d1c205cadbd9d12a8 100644 (file)
--- a/src/gromacs/legacyheaders/types/qmmmrec.h
+++ b/src/gromacs/legacyheaders/types/qmmmrec.h
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2008, The GROMACS development team.
- * Copyright (c) 2010,2014, by the GROMACS development team, led by
+ * Copyright (c) 2010,2014,2015, 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.
@@ -101,7 +101,7 @@ typedef struct {
 } t_MMrec;
 
 
-typedef struct {
+typedef struct t_QMMMrec {
     int             QMMMscheme; /* ONIOM (multi-layer) or normal          */
     int             nrQMlayers; /* number of QM layers (total layers +1 (MM)) */
     t_QMrec       **qm;         /* atoms and run params for each QM group */

diff --git a/src/gromacs/legacyheaders/update.h b/src/gromacs/legacyheaders/update.h
index 04c199f4a7b94e6840307ab693c19a9592de3e8b..c36e416c0898667c880f6e4fc9c7005c81856311 100644 (file)
--- a/src/gromacs/legacyheaders/update.h
+++ b/src/gromacs/legacyheaders/update.h
@@ -50,6 +50,7 @@ struct t_fcdata;
 extern "C" {
 #endif
 
+struct gmx_enerdata_t;
 struct t_graph;
 
 /* Abstract type for stochastic dynamics */

diff --git a/src/gromacs/listed-forces/listed-forces.cpp b/src/gromacs/listed-forces/listed-forces.cpp
index 72b8f0781d5cd5f20566ddf36e61603260467b5a..6f724a32c9b97632bf07b35e03570c00cd510c75 100644 (file)
--- a/src/gromacs/listed-forces/listed-forces.cpp
+++ b/src/gromacs/listed-forces/listed-forces.cpp
@@ -58,6 +58,7 @@
 #include "gromacs/legacyheaders/nrnb.h"
 #include "gromacs/legacyheaders/types/fcdata.h"
 #include "gromacs/legacyheaders/types/force_flags.h"
+#include "gromacs/legacyheaders/types/forcerec.h"
 #include "gromacs/listed-forces/bonded.h"
 #include "gromacs/listed-forces/position-restraints.h"
 #include "gromacs/math/vec.h"

diff --git a/src/gromacs/listed-forces/listed-forces.h b/src/gromacs/listed-forces/listed-forces.h
index acb13fdfe0c396075f29f12cb39403d181f7c925..62b9c0f571d14133ed42c85c06b57e6602fe6f33 100644 (file)
--- a/src/gromacs/listed-forces/listed-forces.h
+++ b/src/gromacs/listed-forces/listed-forces.h
@@ -68,8 +68,11 @@
 
 #include "gromacs/legacyheaders/typedefs.h"
 
+struct gmx_enerdata_t;
+struct gmx_grppairener_t;
 struct gmx_multisim_t;
 struct t_fcdata;
+struct t_forcerec;
 
 #ifdef __cplusplus
 extern "C" {

diff --git a/src/gromacs/listed-forces/position-restraints.cpp b/src/gromacs/listed-forces/position-restraints.cpp
index 6ecf6319faefc156f02306be6b687d3d86509364..0834bccefc2c844cb64a702c803fc4341dd9449a 100644 (file)
--- a/src/gromacs/listed-forces/position-restraints.cpp
+++ b/src/gromacs/listed-forces/position-restraints.cpp
@@ -51,6 +51,7 @@
 #include <cmath>
 
 #include "gromacs/legacyheaders/nrnb.h"
+#include "gromacs/legacyheaders/types/forcerec.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/pbcutil/pbc.h"
 #include "gromacs/timing/wallcycle.h"

diff --git a/src/gromacs/listed-forces/position-restraints.h b/src/gromacs/listed-forces/position-restraints.h
index 6d79b2ae7bceb9447c9d5c867207a42c0bf57951..692e29c579c5ea90190ac9f44beb2995bdb68ed2 100644 (file)
--- a/src/gromacs/listed-forces/position-restraints.h
+++ b/src/gromacs/listed-forces/position-restraints.h
@@ -56,8 +56,10 @@
 extern "C" {
 #endif
 
-struct t_pbc;
+struct gmx_enerdata_t;
 struct gmx_wallcycle;
+struct t_forcerec;
+struct t_pbc;
 
 /*! \brief Helper function that wraps calls to posres */
 void

diff --git a/src/gromacs/mdlib/adress.cpp b/src/gromacs/mdlib/adress.cpp
index fb08b7ea3a55a4cd5368480c7576b4d884b67355..bb8a5ad3aae966e89a51fd0b7046975724af2d35 100644 (file)
--- a/src/gromacs/mdlib/adress.cpp
+++ b/src/gromacs/mdlib/adress.cpp
@@ -40,7 +40,7 @@
 
 #include <cmath>
 
-#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/forcerec.h"
 #include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/legacyheaders/types/simple.h"
 #include "gromacs/math/utilities.h"

diff --git a/src/gromacs/mdlib/adress.h b/src/gromacs/mdlib/adress.h
index be88ab1d86a727fb8490dc41075a2f511e33a0b1..51e8b7ee038e0ac07a354a9678cec7ad4d40899e 100644 (file)
--- a/src/gromacs/mdlib/adress.h
+++ b/src/gromacs/mdlib/adress.h
@@ -47,6 +47,7 @@ extern "C"
 {
 #endif
 
+struct t_forcerec;
 struct t_pbc;
 
 /** \brief calculates the AdResS weight of a particle

diff --git a/src/gromacs/mdlib/forcerec.h b/src/gromacs/mdlib/forcerec.h
index 46d2eab05cfb06514c1597676f0bae1697d44528..232fd26065bd5d7aebfa4113bf5015bc7cc22bea 100644 (file)
--- a/src/gromacs/mdlib/forcerec.h
+++ b/src/gromacs/mdlib/forcerec.h
@@ -43,6 +43,7 @@
 #include "gromacs/legacyheaders/typedefs.h"
 #include "gromacs/legacyheaders/vsite.h"
 #include "gromacs/legacyheaders/types/force_flags.h"
+#include "gromacs/legacyheaders/types/forcerec.h"
 #include "gromacs/timing/wallcycle.h"
 
 struct t_fcdata;

diff --git a/src/gromacs/mdlib/genborn_allvsall.cpp b/src/gromacs/mdlib/genborn_allvsall.cpp
index 47b14467edf8cce4b91c4fbd27e2802d6c8ae229..42e07f73419972fd02266af0643c409031ea6dcf 100644 (file)
--- a/src/gromacs/mdlib/genborn_allvsall.cpp
+++ b/src/gromacs/mdlib/genborn_allvsall.cpp
@@ -44,6 +44,7 @@
 
 #include "gromacs/legacyheaders/genborn.h"
 #include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/types/forcerec.h"
 #include "gromacs/legacyheaders/types/simple.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"

diff --git a/src/gromacs/mdlib/genborn_allvsall.h b/src/gromacs/mdlib/genborn_allvsall.h
index 83492bdef1e65dad07c950d0fd27d9d93a8f3729..ddc9c78dee6f6a847c08082acc41468157630db3 100644 (file)
--- a/src/gromacs/mdlib/genborn_allvsall.h
+++ b/src/gromacs/mdlib/genborn_allvsall.h
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2009, The GROMACS Development Team.
- * Copyright (c) 2010,2014, by the GROMACS development team, led by
+ * Copyright (c) 2010,2014,2015, 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.
@@ -40,30 +40,33 @@
 #include "gromacs/legacyheaders/typedefs.h"
 #include "gromacs/legacyheaders/types/simple.h"
 
+struct gmx_genborn_t;
+struct t_forcerec;
+
 int
-genborn_allvsall_calc_still_radii(t_forcerec *           fr,
-                                  t_mdatoms *            mdatoms,
-                                  gmx_genborn_t *        born,
-                                  gmx_localtop_t *       top,
-                                  real *                 x,
-                                  void *                 work);
+genborn_allvsall_calc_still_radii(struct t_forcerec *           fr,
+                                  t_mdatoms        *            mdatoms,
+                                  gmx_genborn_t        *        born,
+                                  gmx_localtop_t        *       top,
+                                  real        *                 x,
+                                  void        *                 work);
 
 int
-genborn_allvsall_calc_hct_obc_radii(t_forcerec *           fr,
-                                    t_mdatoms *            mdatoms,
-                                    gmx_genborn_t *        born,
-                                    int                    gb_algorithm,
-                                    gmx_localtop_t *       top,
-                                    real *                 x,
-                                    void *                 work);
+genborn_allvsall_calc_hct_obc_radii(struct t_forcerec *           fr,
+                                    t_mdatoms        *            mdatoms,
+                                    gmx_genborn_t        *        born,
+                                    int                           gb_algorithm,
+                                    gmx_localtop_t        *       top,
+                                    real        *                 x,
+                                    void        *                 work);
 
 int
-genborn_allvsall_calc_chainrule(t_forcerec *           fr,
-                                t_mdatoms *            mdatoms,
-                                gmx_genborn_t *        born,
-                                real *                 x,
-                                real *                 f,
-                                int                    gb_algorithm,
-                                void *                 work);
+genborn_allvsall_calc_chainrule(struct t_forcerec *           fr,
+                                t_mdatoms        *            mdatoms,
+                                gmx_genborn_t        *        born,
+                                real        *                 x,
+                                real        *                 f,
+                                int                           gb_algorithm,
+                                void        *                 work);
 
 #endif

diff --git a/src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_gpu_ref.h b/src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_gpu_ref.h
index 3084a57210bdbcfa4e253738779b1b7f48d1c029..8954df6bae1a125d716efc057a122f2e6c5e1719 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_gpu_ref.h
+++ b/src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_gpu_ref.h
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014,2015, 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.
@@ -36,7 +36,7 @@
 #ifndef _nbnxn_kernel_gpu_ref_h
 #define _nbnxn_kernel_gpu_ref_h
 
-#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/forcerec.h"
 #include "gromacs/mdlib/nbnxn_pairlist.h"
 
 #ifdef __cplusplus

diff --git a/src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref.h b/src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref.h
index d8d4df1eed82a0240ac82fb783ed78c5865ea6d7..af3f60d94d91e49ca13a35c0f2044328ffde0f33 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref.h
+++ b/src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref.h
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014,2015, 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.
@@ -36,7 +36,7 @@
 #ifndef _nbnxn_kernel_ref_h
 #define _nbnxn_kernel_ref_h
 
-#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/forcerec.h"
 #include "gromacs/mdlib/nbnxn_pairlist.h"
 
 #ifdef __cplusplus

diff --git a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.cpp b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.cpp
index fe3aa1787e96fbd0e73095d4948016af1a49b60a..5faa3785fa2d9ad259a256a4d2aa6388901f8e72 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.cpp
+++ b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.cpp
@@ -42,6 +42,7 @@
 #include "config.h"
 
 #include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/forcerec.h"
 #include "gromacs/mdlib/nb_verlet.h"
 #include "gromacs/mdlib/nbnxn_simd.h"
 

diff --git a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.h b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.h
index 44a295e3c4b3731cea8cec23a48f8551cdbfe55c..dfdc008a8060170eca0bddb25dac54cf5ce97e01 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.h
+++ b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.h
@@ -37,7 +37,7 @@
  * kernel type 2xnn.
  */
 
-#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/forcerec.h"
 #include "gromacs/mdlib/nbnxn_pairlist.h"
 
 /*! \brief Run-time dispatcher for nbnxn kernel functions. */

diff --git a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn.cpp b/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn.cpp
index 2771f5c05d2b5bd6f221e1c9f347521acdfea4e3..6ed1911480f594986f897bdd6a5555d77256bac1 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn.cpp
+++ b/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn.cpp
@@ -42,6 +42,7 @@
 #include "config.h"
 
 #include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/forcerec.h"
 #include "gromacs/mdlib/nb_verlet.h"
 #include "gromacs/mdlib/nbnxn_simd.h"
 

diff --git a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn.h b/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn.h
index c69587d80b5be185652367af99328ab4605ec429..c58ab153d151a2b55cf5e84412159a4c3333118b 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn.h
+++ b/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn.h
@@ -37,7 +37,7 @@
  * kernel type 4xn.
  */
 
-#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/forcerec.h"
 #include "gromacs/mdlib/nbnxn_pairlist.h"
 
 /*! \brief Run-time dispatcher for nbnxn kernel functions. */

diff --git a/src/gromacs/mdlib/qmmm.h b/src/gromacs/mdlib/qmmm.h
index 231c0020b7cfc93f3db8d5f21065feb15aefa05a..d9e23b9650324284fe9a8f2a5127c0693cbf6b3a 100644 (file)
--- a/src/gromacs/mdlib/qmmm.h
+++ b/src/gromacs/mdlib/qmmm.h
@@ -42,6 +42,9 @@
 #include "gromacs/legacyheaders/tgroup.h"
 #include "gromacs/legacyheaders/typedefs.h"
 
+struct t_forcerec;
+struct t_QMMMrec;
+
 #ifdef __cplusplus
 extern "C" {
 #endif

diff --git a/src/gromacs/mdlib/shellfc.h b/src/gromacs/mdlib/shellfc.h
index 0fb85c20c814f2d6ec781e3dc9476be02dfa63d2..28d65d0a7ee0603733958571129fc18dec1a3476 100644 (file)
--- a/src/gromacs/mdlib/shellfc.h
+++ b/src/gromacs/mdlib/shellfc.h
@@ -42,7 +42,10 @@
 #include "gromacs/timing/wallcycle.h"
 
 struct gmx_constr;
+struct gmx_enerdata_t;
 struct gmx_shellfc_t;
+struct gmx_mtop_t;
+struct t_forcerec;
 struct t_fcdata;
 struct t_graph;
 
@@ -62,13 +65,13 @@ int relax_shell_flexcon(FILE *log, t_commrec *cr, gmx_bool bVerbose,
                         gmx_int64_t mdstep, t_inputrec *inputrec,
                         gmx_bool bDoNS, int force_flags,
                         gmx_localtop_t *top,
-                        struct gmx_constr *constr,
+                        gmx_constr *constr,
                         gmx_enerdata_t *enerd, t_fcdata *fcd,
                         t_state *state, rvec f[],
                         tensor force_vir,
                         t_mdatoms *md,
                         t_nrnb *nrnb, gmx_wallcycle_t wcycle,
-                        struct t_graph *graph,
+                        t_graph *graph,
                         gmx_groups_t *groups,
                         gmx_shellfc_t *shfc,
                         t_forcerec *fr,

diff --git a/src/programs/mdrun/repl_ex.h b/src/programs/mdrun/repl_ex.h
index 60681a47bbf499d607cf8c1749aba1a6210039b0..862ec432273f22e6bb4d8b123c4e1eb32b895e01 100644 (file)
--- a/src/programs/mdrun/repl_ex.h
+++ b/src/programs/mdrun/repl_ex.h
@@ -40,6 +40,7 @@
 
 #include "gromacs/legacyheaders/typedefs.h"
 
+struct gmx_enerdata_t;
 struct gmx_multisim_t;
 struct t_commrec;
 

diff --git a/src/programs/mdrun/resource-division.h b/src/programs/mdrun/resource-division.h
index 1b34f6a6d9c67e4d35094feca6fa787a50f2cce1..25d2ad0d5149fdb9066b82c7eb5087bcf1466c82 100644 (file)
--- a/src/programs/mdrun/resource-division.h
+++ b/src/programs/mdrun/resource-division.h
@@ -38,6 +38,8 @@
 
 #include "gromacs/legacyheaders/typedefs.h"
 
+struct gmx_hw_info_t;
+struct gmx_hw_opt_t;
 struct gmx_mtop_t;
 struct t_commrec;