Move invblock.* to topology/

- Remove unnecessary includes of invblock.h.
- make_invblock() actually seems unused, but left it there for now.
  Perhaps the whole functions could be merged to block.h, but that will
  be easy to do later as well.

Change-Id: I5dc133b0bb66c9ec66704c3406f19ab217dade68

diff --git a/src/gromacs/gmxlib/index.c b/src/gromacs/gmxlib/index.c
index 27ec5550039a4d1c0d2a89b782a71bfbb33af969..3adb8aca29e3e0c8351e8b28b206f3b608aa481d 100644 (file)
--- a/src/gromacs/gmxlib/index.c
+++ b/src/gromacs/gmxlib/index.c
@@ -46,13 +46,13 @@
 #include "macros.h"
 #include "names.h"
 #include "typedefs.h"
-#include "invblock.h"
 #include "macros.h"
 #include "index.h"
 #include "txtdump.h"
 
 #include "gromacs/fileio/gmxfio.h"
 #include "gromacs/fileio/strdb.h"
+#include "gromacs/topology/invblock.h"
 #include "gromacs/utility/cstringutil.h"
 #include "gromacs/utility/fatalerror.h"
 #include "gromacs/utility/futil.h"

diff --git a/src/gromacs/mdlib/constr.c b/src/gromacs/mdlib/constr.c
index e52a5b28e6c4a86b563bbc479df2f46dfb30d941..3dd544e604d2f13f7593223a3b48fa0cd1b11dd9 100644 (file)
--- a/src/gromacs/mdlib/constr.c
+++ b/src/gromacs/mdlib/constr.c
@@ -44,10 +44,8 @@
 #include "types/commrec.h"
 #include "constr.h"
 #include "copyrite.h"
-#include "invblock.h"
 #include "mdrun.h"
 #include "nrnb.h"
-#include "gromacs/utility/smalloc.h"
 #include "gromacs/math/vec.h"
 #include "names.h"
 #include "txtdump.h"
@@ -63,7 +61,9 @@
 
 #include "gromacs/pbcutil/pbc.h"
 #include "gromacs/topology/block.h"
+#include "gromacs/topology/invblock.h"
 #include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/smalloc.h"
 
 typedef struct gmx_constr {
     int                ncon_tot;       /* The total number of constraints    */

diff --git a/src/gromacs/mdlib/forcerec.c b/src/gromacs/mdlib/forcerec.c
index 04e3f4aaceea861f7d97969b2571beb7c1ea3956..b05d7a970eddd43b1c5e5aedc02cef8fb8469d79 100644 (file)
--- a/src/gromacs/mdlib/forcerec.c
+++ b/src/gromacs/mdlib/forcerec.c
@@ -53,7 +53,6 @@
 #include "force.h"
 #include "tables.h"
 #include "nonbonded.h"
-#include "invblock.h"
 #include "names.h"
 #include "network.h"
 #include "gromacs/pbcutil/pbc.h"

diff --git a/src/gromacs/mdlib/qm_gamess.c b/src/gromacs/mdlib/qm_gamess.c
index c55797141f9607f0d1d368a9818434478591b5f3..3751b35362dfcf01d88afb28b1bebe3cb28d4007 100644 (file)
--- a/src/gromacs/mdlib/qm_gamess.c
+++ b/src/gromacs/mdlib/qm_gamess.c
@@ -51,7 +51,6 @@
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "force.h"
-#include "invblock.h"
 #include "gromacs/fileio/confio.h"
 #include "names.h"
 #include "network.h"

diff --git a/src/gromacs/mdlib/qm_gaussian.c b/src/gromacs/mdlib/qm_gaussian.c
index 48fc3132345dbe9c37cc7f3a645142ff76bcee22..f24c538d3f51856501cd121de0f02d4a83decbff 100644 (file)
--- a/src/gromacs/mdlib/qm_gaussian.c
+++ b/src/gromacs/mdlib/qm_gaussian.c
@@ -51,7 +51,6 @@
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "force.h"
-#include "invblock.h"
 #include "gromacs/fileio/confio.h"
 #include "names.h"
 #include "network.h"

diff --git a/src/gromacs/mdlib/qm_mopac.c b/src/gromacs/mdlib/qm_mopac.c
index 7e127354c20d6cd06ab22d03949cbaaaec0b2a67..b812942e5b75c54be33e5a786500d6f616751177 100644 (file)
--- a/src/gromacs/mdlib/qm_mopac.c
+++ b/src/gromacs/mdlib/qm_mopac.c
@@ -51,7 +51,6 @@
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "force.h"
-#include "invblock.h"
 #include "gromacs/fileio/confio.h"
 #include "names.h"
 #include "network.h"

diff --git a/src/gromacs/mdlib/qm_orca.c b/src/gromacs/mdlib/qm_orca.c
index 296f0f94b730f8c55b450c34dea054b9e1445256..a8860d679fd5bb84f49e429168445b0d6fdb261c 100644 (file)
--- a/src/gromacs/mdlib/qm_orca.c
+++ b/src/gromacs/mdlib/qm_orca.c
@@ -49,7 +49,6 @@
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "force.h"
-#include "invblock.h"
 #include "gromacs/fileio/confio.h"
 #include "names.h"
 #include "network.h"

diff --git a/src/gromacs/mdlib/qmmm.c b/src/gromacs/mdlib/qmmm.c
index f4d6a1e34bb245a6b6d0b2b6d021c53704d69159..d19a7154032b2d87bbc37dbfe96fd0e212bbf9e7 100644 (file)
--- a/src/gromacs/mdlib/qmmm.c
+++ b/src/gromacs/mdlib/qmmm.c
@@ -47,7 +47,6 @@
 #include "macros.h"
 #include "gromacs/math/vec.h"
 #include "force.h"
-#include "invblock.h"
 #include "gromacs/fileio/confio.h"
 #include "names.h"
 #include "network.h"

diff --git a/src/gromacs/gmxlib/invblock.c b/src/gromacs/topology/invblock.c
similarity index 96%
rename from src/gromacs/gmxlib/invblock.c
rename to src/gromacs/topology/invblock.c
index 0d9326e3ee41894d6802fa1207ac8a105b83847a..bd48fe81e103f29860885164461f20119178eb0e 100644 (file)
--- a/src/gromacs/gmxlib/invblock.c
+++ b/src/gromacs/topology/invblock.c
@@ -35,14 +35,13 @@
  * the research papers on the package. Check out http://www.gromacs.org.
  */
 /* This file is completely threadsafe - keep it that way! */
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gromacs/topology/invblock.h"
 
-#include "typedefs.h"
-#include "gromacs/utility/smalloc.h"
-#include "invblock.h"
+#include "gromacs/legacyheaders/types/simple.h"
+
+#include "gromacs/topology/block.h"
 #include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/smalloc.h"
 
 atom_id *make_invblock(const t_block *block, int nr)
 {

diff --git a/src/gromacs/legacyheaders/invblock.h b/src/gromacs/topology/invblock.h
similarity index 86%
rename from src/gromacs/legacyheaders/invblock.h
rename to src/gromacs/topology/invblock.h
index 68379dc5add09a75f3806eccbb5f107245ccfe1a..a3c79c7edd32e3b6d873ee16eda9e521fc5f1ca3 100644 (file)
--- a/src/gromacs/legacyheaders/invblock.h
+++ b/src/gromacs/topology/invblock.h
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2010, by the GROMACS development team, led by
+ * Copyright (c) 2010,2014, 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.
@@ -34,22 +34,24 @@
  * To help us fund GROMACS development, we humbly ask that you cite
  * the research papers on the package. Check out http://www.gromacs.org.
  */
+#ifndef GMX_TOPOLOGY_INVBLOCK_H
+#define GMX_TOPOLOGY_INVBLOCK_H
 
-#ifndef _invblock_h
-#define _invblock_h
-
-#include "typedefs.h"
+#include "../legacyheaders/types/simple.h"
 
 #ifdef __cplusplus
 extern "C" {
 #endif
 
-atom_id *make_invblock(const t_block *block, int nr);
+struct t_block;
+struct t_blocka;
+
+atom_id *make_invblock(const struct t_block *block, int nr);
 /* Inverse the block structure. nr is the maximum entry in the inversed
  * array, and therefore the dimension of the returned array
  */
 
-atom_id *make_invblocka(const t_blocka *block, int nr);
+atom_id *make_invblocka(const struct t_blocka *block, int nr);
 /* Inverse the block structure. nr is the maximum entry in the inversed
  * array, and therefore the dimension of the returned array
  */
@@ -58,4 +60,4 @@ atom_id *make_invblocka(const t_blocka *block, int nr);
 }
 #endif
 
-#endif  /* _invblock_h */
+#endif