Removed include of types/ifunc.h from typedefs.h

In the process some other definitions had to be introduced in
particular struct t_fcdata.

Change-Id: I3d80a9c482d5d7abf0566f0a13d5795cf611bf3b

diff --git a/src/gromacs/fileio/tpxio.cpp b/src/gromacs/fileio/tpxio.cpp
index 25cf4c036b7bc769726469af4a881fe06acfcb06..a80ffe01e60a5ec90ca3cbb1e18b476a219201a1 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/types/ifunc.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/topology/block.h"
 #include "gromacs/topology/mtop_util.h"

diff --git a/src/gromacs/gmxana/edittop.cpp b/src/gromacs/gmxana/edittop.cpp
index bc7db85fb7f71eac14cf3556a00d0402182a96a5..d7b55b6baf6f99c4c661dbc09fbe61364860d328 100644 (file)
--- a/src/gromacs/gmxana/edittop.cpp
+++ b/src/gromacs/gmxana/edittop.cpp
@@ -37,6 +37,7 @@
 #include "gmxpre.h"
 
 #include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/topology/symtab.h"
 #include "gromacs/utility/fatalerror.h"
 #include "gromacs/utility/smalloc.h"

diff --git a/src/gromacs/gmxana/gmx_disre.cpp b/src/gromacs/gmxana/gmx_disre.cpp
index 21c8395bf65d5a1071aba038fef0f4bbbd7def9e..9e9b776850a5ad124c649074d6d24305d644077c 100644 (file)
--- a/src/gromacs/gmxana/gmx_disre.cpp
+++ b/src/gromacs/gmxana/gmx_disre.cpp
@@ -60,6 +60,7 @@
 #include "gromacs/legacyheaders/nrnb.h"
 #include "gromacs/legacyheaders/typedefs.h"
 #include "gromacs/legacyheaders/viewit.h"
+#include "gromacs/legacyheaders/types/fcdata.h"
 #include "gromacs/math/do_fit.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/pbcutil/ishift.h"

diff --git a/src/gromacs/gmxana/gmx_energy.cpp b/src/gromacs/gmxana/gmx_energy.cpp
index 133f50a65ed0f5e0c6c57fb81de8f7df876123c2..f9e10ffbcb8e892c2e309012f7a8d39c81d2236d 100644 (file)
--- a/src/gromacs/gmxana/gmx_energy.cpp
+++ b/src/gromacs/gmxana/gmx_energy.cpp
@@ -56,6 +56,7 @@
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/typedefs.h"
 #include "gromacs/legacyheaders/viewit.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/topology/mtop_util.h"

diff --git a/src/gromacs/gmxana/gmx_hbond.cpp b/src/gromacs/gmxana/gmx_hbond.cpp
index 0bee366420e611bf0d8471e6c48a6393d8fc4765..41de7bf2dd42d0744ac3f5715d466732726d07a1 100644 (file)
--- a/src/gromacs/gmxana/gmx_hbond.cpp
+++ b/src/gromacs/gmxana/gmx_hbond.cpp
@@ -58,6 +58,7 @@
 #include "gromacs/legacyheaders/copyrite.h"
 #include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/viewit.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/pbcutil/pbc.h"

diff --git a/src/gromacs/gmxana/gmx_lie.cpp b/src/gromacs/gmxana/gmx_lie.cpp
index 039881e7adaf1716799491b392ffae58f1077ac3..11ab5e3e8f649ce02c4c3df3ae6270486f8a4d50 100644 (file)
--- a/src/gromacs/gmxana/gmx_lie.cpp
+++ b/src/gromacs/gmxana/gmx_lie.cpp
@@ -50,6 +50,7 @@
 #include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/typedefs.h"
 #include "gromacs/legacyheaders/viewit.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/utility/arraysize.h"
 #include "gromacs/utility/futil.h"

diff --git a/src/gromacs/gmxana/gmx_mk_angndx.cpp b/src/gromacs/gmxana/gmx_mk_angndx.cpp
index 085edb708b0ca4c071bc1d8e5923e32954aa8745..4554e216d19b941e38a2830e2025a77b91985e0b 100644 (file)
--- a/src/gromacs/gmxana/gmx_mk_angndx.cpp
+++ b/src/gromacs/gmxana/gmx_mk_angndx.cpp
@@ -42,6 +42,7 @@
 #include "gromacs/fileio/trxio.h"
 #include "gromacs/gmxana/gmx_ana.h"
 #include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/utility/arraysize.h"
 #include "gromacs/utility/cstringutil.h"
 #include "gromacs/utility/fatalerror.h"

diff --git a/src/gromacs/gmxana/gmx_nmeig.cpp b/src/gromacs/gmxana/gmx_nmeig.cpp
index 537e77a150f943b107c1b60df8aaaf02fa8519a0..f3deec3f41ccf773d67758740de79793e61514d1 100644 (file)
--- a/src/gromacs/gmxana/gmx_nmeig.cpp
+++ b/src/gromacs/gmxana/gmx_nmeig.cpp
@@ -48,6 +48,7 @@
 #include "gromacs/legacyheaders/copyrite.h"
 #include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/linearalgebra/eigensolver.h"
 #include "gromacs/linearalgebra/sparsematrix.h"
 #include "gromacs/math/units.h"

diff --git a/src/gromacs/gmxana/gmx_rms.cpp b/src/gromacs/gmxana/gmx_rms.cpp
index 705095d8d1e834f346c97a758c3c7563133e4a76..fdb963632ec9d03c0624987c12f03dd6fb22b199 100644 (file)
--- a/src/gromacs/gmxana/gmx_rms.cpp
+++ b/src/gromacs/gmxana/gmx_rms.cpp
@@ -52,6 +52,7 @@
 #include "gromacs/legacyheaders/copyrite.h"
 #include "gromacs/legacyheaders/typedefs.h"
 #include "gromacs/legacyheaders/viewit.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/math/do_fit.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/pbcutil/rmpbc.h"

diff --git a/src/gromacs/gmxlib/disre.cpp b/src/gromacs/gmxlib/disre.cpp
index 4c1f0465281546f80c2ab7fc21cddf1e85a90f65..b28658ad5c10d8bf1aeec84b555819531e558862 100644 (file)
--- a/src/gromacs/gmxlib/disre.cpp
+++ b/src/gromacs/gmxlib/disre.cpp
@@ -51,6 +51,7 @@
 #include "gromacs/legacyheaders/main.h"
 #include "gromacs/legacyheaders/typedefs.h"
 #include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/legacyheaders/types/fcdata.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/pbcutil/ishift.h"
 #include "gromacs/pbcutil/mshift.h"

diff --git a/src/gromacs/gmxlib/orires.cpp b/src/gromacs/gmxlib/orires.cpp
index 656417268f7c3804315b315e472652dfa6683e56..7e8f5bdf5d8cd14a9dc7620a83996c883d39825d 100644 (file)
--- a/src/gromacs/gmxlib/orires.cpp
+++ b/src/gromacs/gmxlib/orires.cpp
@@ -45,6 +45,8 @@
 #include "gromacs/legacyheaders/network.h"
 #include "gromacs/legacyheaders/typedefs.h"
 #include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/legacyheaders/types/fcdata.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/linearalgebra/nrjac.h"
 #include "gromacs/math/do_fit.h"
 #include "gromacs/math/vec.h"

diff --git a/src/gromacs/gmxlib/txtdump.cpp b/src/gromacs/gmxlib/txtdump.cpp
index c4258e283a2df57a4e03a6162e237e99ecd7584b..432fa5a0cbac760328eae52b588d62a30e563d77 100644 (file)
--- a/src/gromacs/gmxlib/txtdump.cpp
+++ b/src/gromacs/gmxlib/txtdump.cpp
@@ -48,6 +48,7 @@
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/typedefs.h"
 #include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/utility/cstringutil.h"
 #include "gromacs/utility/fatalerror.h"

diff --git a/src/gromacs/gmxpreprocess/convparm.cpp b/src/gromacs/gmxpreprocess/convparm.cpp
index 84fda2423458e715ce07e9e9c426f66f08c83fce..dd8efa2ad38d77a0a45be76124c439705f11654e 100644 (file)
--- a/src/gromacs/gmxpreprocess/convparm.cpp
+++ b/src/gromacs/gmxpreprocess/convparm.cpp
@@ -48,6 +48,7 @@
 #include "gromacs/gmxpreprocess/toputil.h"
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/utilities.h"
 #include "gromacs/math/vec.h"

diff --git a/src/gromacs/gmxpreprocess/gen_ad.cpp b/src/gromacs/gmxpreprocess/gen_ad.cpp
index e50b76b17975b79d849d5413cccf7a4a67b8134d..08305e8b518f9bf4714e8d98b595ff4823931f43 100644 (file)
--- a/src/gromacs/gmxpreprocess/gen_ad.cpp
+++ b/src/gromacs/gmxpreprocess/gen_ad.cpp
@@ -53,6 +53,7 @@
 #include "gromacs/gmxpreprocess/resall.h"
 #include "gromacs/gmxpreprocess/topio.h"
 #include "gromacs/gmxpreprocess/toputil.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/utility/cstringutil.h"
 #include "gromacs/utility/fatalerror.h"

diff --git a/src/gromacs/gmxpreprocess/gen_vsite.cpp b/src/gromacs/gmxpreprocess/gen_vsite.cpp
index 8393dced18592fef51815654eb3827aa67d3533c..b1821f8a578f263fa9e9ec6f8beca580e50b93b7 100644 (file)
--- a/src/gromacs/gmxpreprocess/gen_vsite.cpp
+++ b/src/gromacs/gmxpreprocess/gen_vsite.cpp
@@ -50,6 +50,7 @@
 #include "gromacs/gmxpreprocess/resall.h"
 #include "gromacs/gmxpreprocess/toputil.h"
 #include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/topology/residuetypes.h"

diff --git a/src/gromacs/gmxpreprocess/gpp_atomtype.cpp b/src/gromacs/gmxpreprocess/gpp_atomtype.cpp
index 5748ae79d27f2af97d91eead5d71a5ff50c1c1d3..7c5601ed5a04b7d9faf9ac63a2160ddada9fecff 100644 (file)
--- a/src/gromacs/gmxpreprocess/gpp_atomtype.cpp
+++ b/src/gromacs/gmxpreprocess/gpp_atomtype.cpp
@@ -45,6 +45,7 @@
 #include "gromacs/gmxpreprocess/topdirs.h"
 #include "gromacs/gmxpreprocess/toputil.h"
 #include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/topology/symtab.h"
 #include "gromacs/utility/fatalerror.h"
 #include "gromacs/utility/smalloc.h"

diff --git a/src/gromacs/gmxpreprocess/gpp_nextnb.cpp b/src/gromacs/gmxpreprocess/gpp_nextnb.cpp
index 2277109fc4c40e3463c9664a60ce11a2de51bc5f..a5b76b80cf53ae2a4d557d7b71c99999e682b4ad 100644 (file)
--- a/src/gromacs/gmxpreprocess/gpp_nextnb.cpp
+++ b/src/gromacs/gmxpreprocess/gpp_nextnb.cpp
@@ -42,6 +42,7 @@
 #include <stdlib.h>
 
 #include "gromacs/gmxpreprocess/toputil.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/utility/fatalerror.h"
 #include "gromacs/utility/smalloc.h"
 

diff --git a/src/gromacs/gmxpreprocess/grompp.cpp b/src/gromacs/gmxpreprocess/grompp.cpp
index 3f7b4d497fb8ae9568cf0b68ff4fe8fa0a968e86..04cba38e479c06ad6addf97d4d002f6798f0f6c5 100644 (file)
--- a/src/gromacs/gmxpreprocess/grompp.cpp
+++ b/src/gromacs/gmxpreprocess/grompp.cpp
@@ -73,6 +73,7 @@
 #include "gromacs/legacyheaders/splitter.h"
 #include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/warninp.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/calc_verletbuf.h"
 #include "gromacs/mdlib/compute_io.h"

diff --git a/src/gromacs/gmxpreprocess/readir.cpp b/src/gromacs/gmxpreprocess/readir.cpp
index e436e7bd9b4c8253f31d1584065e9c73621aaa58..f2af500673934ad4dd2424c64034af10cda45df6 100644 (file)
--- a/src/gromacs/gmxpreprocess/readir.cpp
+++ b/src/gromacs/gmxpreprocess/readir.cpp
@@ -54,6 +54,7 @@
 #include "gromacs/legacyheaders/readinp.h"
 #include "gromacs/legacyheaders/typedefs.h"
 #include "gromacs/legacyheaders/warninp.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/calc_verletbuf.h"

diff --git a/src/gromacs/gmxpreprocess/tomorse.cpp b/src/gromacs/gmxpreprocess/tomorse.cpp
index 6401deeda170f304cdcc3aaa380e45a5f7fd0d24..b60355903b94804af0029970b3de412dc4a9606b 100644 (file)
--- a/src/gromacs/gmxpreprocess/tomorse.cpp
+++ b/src/gromacs/gmxpreprocess/tomorse.cpp
@@ -49,6 +49,7 @@
 #include "gromacs/gmxpreprocess/grompp-impl.h"
 #include "gromacs/gmxpreprocess/toputil.h"
 #include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/utility/cstringutil.h"
 #include "gromacs/utility/fatalerror.h"
 #include "gromacs/utility/futil.h"

diff --git a/src/gromacs/gmxpreprocess/topio.cpp b/src/gromacs/gmxpreprocess/topio.cpp
index 3ead64e11fc8347b5cb916e206ee02c8d1ba7c5c..b92fe2087a4f740b02ebb62a1955c96aeb5b0ac9 100644 (file)
--- a/src/gromacs/gmxpreprocess/topio.cpp
+++ b/src/gromacs/gmxpreprocess/topio.cpp
@@ -63,6 +63,7 @@
 #include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/typedefs.h"
 #include "gromacs/legacyheaders/warninp.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/utilities.h"
 #include "gromacs/topology/block.h"

diff --git a/src/gromacs/gmxpreprocess/toppush.cpp b/src/gromacs/gmxpreprocess/toppush.cpp
index 803c03ae3e099a6814d2263ac651a74517bbb887..5c2e8c21e8d6fc29f1a7e4a339d1818195c88d50 100644 (file)
--- a/src/gromacs/gmxpreprocess/toppush.cpp
+++ b/src/gromacs/gmxpreprocess/toppush.cpp
@@ -52,6 +52,7 @@
 #include "gromacs/gmxpreprocess/toputil.h"
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/warninp.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/topology/symtab.h"
 #include "gromacs/utility/cstringutil.h"
 #include "gromacs/utility/fatalerror.h"

diff --git a/src/gromacs/gmxpreprocess/topshake.cpp b/src/gromacs/gmxpreprocess/topshake.cpp
index 253f2b24aa0cfadf018a01655fd245670a7ad1c7..587cce4dbe5f93c980717617a47133c4f00d24ab 100644 (file)
--- a/src/gromacs/gmxpreprocess/topshake.cpp
+++ b/src/gromacs/gmxpreprocess/topshake.cpp
@@ -48,6 +48,7 @@
 #include "gromacs/gmxpreprocess/toppush.h"
 #include "gromacs/gmxpreprocess/toputil.h"
 #include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/math/units.h"
 #include "gromacs/utility/fatalerror.h"
 #include "gromacs/utility/smalloc.h"

diff --git a/src/gromacs/gmxpreprocess/toputil.cpp b/src/gromacs/gmxpreprocess/toputil.cpp
index 28240a56f1ac58f4d6571744c73226445f06014e..010bbf1c92c78964f8ee5af7dbcb6bd8efce3bd6 100644 (file)
--- a/src/gromacs/gmxpreprocess/toputil.cpp
+++ b/src/gromacs/gmxpreprocess/toputil.cpp
@@ -46,6 +46,7 @@
 
 #include "gromacs/gmxpreprocess/gpp_atomtype.h"
 #include "gromacs/gmxpreprocess/topdirs.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/topology/block.h"
 #include "gromacs/topology/symtab.h"
 #include "gromacs/utility/fatalerror.h"

diff --git a/src/gromacs/gmxpreprocess/vsite_parm.cpp b/src/gromacs/gmxpreprocess/vsite_parm.cpp
index 7bfbf6094af35ae87354e7848c2c3114362ab18e..328c0e1d7915658c0e96aa4e36997778f0522f90 100644 (file)
--- a/src/gromacs/gmxpreprocess/vsite_parm.cpp
+++ b/src/gromacs/gmxpreprocess/vsite_parm.cpp
@@ -49,6 +49,7 @@
 #include "gromacs/gmxpreprocess/resall.h"
 #include "gromacs/gmxpreprocess/toputil.h"
 #include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/utility/cstringutil.h"

diff --git a/src/gromacs/legacyheaders/disre.h b/src/gromacs/legacyheaders/disre.h
index f8c36254e4902a72ef86af0673b9b1c414df1e27..549aaf422d11d96c3f7e48a9da76b97411f09d68 100644 (file)
--- a/src/gromacs/legacyheaders/disre.h
+++ b/src/gromacs/legacyheaders/disre.h
@@ -41,6 +41,7 @@
 #include <stdio.h>
 
 #include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 
 struct gmx_mtop_t;
 struct t_commrec;

diff --git a/src/gromacs/legacyheaders/force.h b/src/gromacs/legacyheaders/force.h
index db2a292e67986353227445e0c0cfbc81017e1dee..647171e908c80e8ad39adeb78033046623f9f3e9 100644 (file)
--- a/src/gromacs/legacyheaders/force.h
+++ b/src/gromacs/legacyheaders/force.h
@@ -43,10 +43,12 @@
 #include "gromacs/legacyheaders/tgroup.h"
 #include "gromacs/legacyheaders/typedefs.h"
 #include "gromacs/legacyheaders/vsite.h"
+#include "gromacs/legacyheaders/types/fcdata.h"
 #include "gromacs/legacyheaders/types/force_flags.h"
 #include "gromacs/timing/wallcycle.h"
 
 struct t_commrec;
+struct t_fcdata;
 struct t_graph;
 struct t_pbc;
 struct gmx_edsam;
@@ -104,7 +106,7 @@ t_forcetable make_tables(FILE *fp, const output_env_t oenv,
  */
 
 bondedtable_t make_bonded_table(FILE *fplog, char *fn, int angle);
-/* Return a table for bonded interactions,
+/* Fill a table for bonded interactions,
  * angle should be: bonds 0, angles 1, dihedrals 2
  */
 
@@ -113,10 +115,10 @@ t_forcetable make_gb_table(const output_env_t oenv,
                            const t_forcerec  *fr);
 
 /* Read a table for AdResS Thermo Force calculations */
-extern t_forcetable make_atf_table(FILE *out, const output_env_t oenv,
-                                   const t_forcerec *fr,
-                                   const char *fn,
-                                   matrix box);
+t_forcetable make_atf_table(FILE *out, const output_env_t oenv,
+                            const t_forcerec *fr,
+                            const char *fn,
+                            matrix box);
 
 gmx_bool can_use_allvsall(const t_inputrec *ir,
                           gmx_bool bPrintNote, struct t_commrec *cr, FILE *fp);
@@ -176,7 +178,7 @@ extern void do_force(FILE *log, struct t_commrec *cr,
                      rvec f[],
                      tensor vir_force,
                      t_mdatoms *mdatoms,
-                     gmx_enerdata_t *enerd, t_fcdata *fcd,
+                     gmx_enerdata_t *enerd, struct t_fcdata *fcd,
                      real *lambda, struct t_graph *graph,
                      t_forcerec *fr,
                      gmx_vsite_t *vsite, rvec mu_tot,
@@ -217,7 +219,7 @@ extern void do_force_lowlevel(t_forcerec   *fr,
                               rvec         f_shortrange[],
                               rvec         f_longrange[],
                               gmx_enerdata_t *enerd,
-                              t_fcdata     *fcd,
+                              struct t_fcdata     *fcd,
                               gmx_localtop_t *top,
                               gmx_genborn_t *born,
                               gmx_bool         bBornRadii,

diff --git a/src/gromacs/legacyheaders/mdebin.h b/src/gromacs/legacyheaders/mdebin.h
index 2628802ad5325cf1997c35bf8bce5605d1b653f8..769daa5e2a4d324ab7b81bd882ddd8c20556c3f7 100644 (file)
--- a/src/gromacs/legacyheaders/mdebin.h
+++ b/src/gromacs/legacyheaders/mdebin.h
@@ -48,6 +48,7 @@
 struct gmx_constr;
 struct gmx_ekindata_t;
 struct gmx_output_env_t;
+struct t_fcdata;
 
 #ifdef __cplusplus
 extern "C" {

diff --git a/src/gromacs/legacyheaders/orires.h b/src/gromacs/legacyheaders/orires.h
index db4d684e8c6f2bf970d62dd0c56b36b5b6b653fc..a36d5ca095e314c6547e1a314295a7040447e521 100644 (file)
--- a/src/gromacs/legacyheaders/orires.h
+++ b/src/gromacs/legacyheaders/orires.h
@@ -41,15 +41,17 @@
 #include <stdio.h>
 
 #include "gromacs/legacyheaders/typedefs.h"
-
+#include "gromacs/legacyheaders/types/ifunc.h"
 
 #ifdef __cplusplus
 extern "C" {
 #endif
 
+struct gmx_multisim_t;
 struct t_pbc;
 struct t_commrec;
-struct gmx_multisim_t;
+struct t_fcdata;
+struct t_oriresdata;
 
 void init_orires(FILE *fplog, const gmx_mtop_t *mtop,
                  rvec x[],

diff --git a/src/gromacs/legacyheaders/shellfc.h b/src/gromacs/legacyheaders/shellfc.h
index 06f11e0d15eee802fd617c8010acff88080b3262..062f11708da2570c73741c47c4f4fb2e1bdc00c8 100644 (file)
--- a/src/gromacs/legacyheaders/shellfc.h
+++ b/src/gromacs/legacyheaders/shellfc.h
@@ -45,6 +45,7 @@ struct gmx_constr;
 extern "C" {
 #endif
 
+struct t_fcdata;
 struct t_graph;
 
 /* Initialization function, also predicts the initial shell postions.

diff --git a/src/gromacs/legacyheaders/typedefs.h b/src/gromacs/legacyheaders/typedefs.h
index 8eab587dffc9daf78a8bc4960effb298734c20dd..5c68982690e97a070efa725bce6d8f5751e74141 100644 (file)
--- a/src/gromacs/legacyheaders/typedefs.h
+++ b/src/gromacs/legacyheaders/typedefs.h
@@ -43,7 +43,6 @@
 #define NOTSET -12345
 
 #include "gromacs/legacyheaders/types/forcerec.h"
-#include "gromacs/legacyheaders/types/ifunc.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/fcdata.h b/src/gromacs/legacyheaders/types/fcdata.h
index bde3a322263be7187711aa61884ade468d7e19bb..d0e1d029e8f8f4424192e1dc64ced13091b0a22e 100644 (file)
--- a/src/gromacs/legacyheaders/types/fcdata.h
+++ b/src/gromacs/legacyheaders/types/fcdata.h
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * 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.
@@ -48,7 +48,7 @@ extern "C" {
 typedef real rvec5[5];
 
 /* Distance restraining stuff */
-typedef struct {
+typedef struct t_disresdata {
     int      dr_weighting; /* Weighting of pairs in one restraint              */
     gmx_bool dr_bMixed;    /* Use sqrt of the instantaneous times              *
                             * the time averaged violation                      */
@@ -72,7 +72,7 @@ typedef struct {
 
 
 /* Orientation restraining stuff */
-typedef struct {
+typedef struct t_oriresdata {
     real      fc;            /* Force constant for the restraints                  */
     real      edt;           /* Multiplication factor for time averaging           */
     real      edt_1;         /* 1 - edt                                            */
@@ -102,7 +102,7 @@ typedef struct {
     double **v;
 } t_oriresdata;
 
-typedef struct {
+typedef struct bondedtable_t {
     int   n;      /* n+1 is the number of points */
     real  scale;  /* distance between two points */
     real *data;   /* the actual table data, per point there are 4 numbers */
@@ -115,7 +115,7 @@ typedef struct {
  * (for instance for time averaging in distance retraints)
  * or for storing output, since force routines only return the potential.
  */
-typedef struct {
+typedef struct t_fcdata {
     bondedtable_t *bondtab;
     bondedtable_t *angletab;
     bondedtable_t *dihtab;

diff --git a/src/gromacs/legacyheaders/types/ifunc.h b/src/gromacs/legacyheaders/types/ifunc.h
index 25d13c6f58e4544ab69c4e6acfc9e4eff0123d93..3d4b4b8b5a3a46a45235b1d9bb5f3d24d2be8038 100644 (file)
--- a/src/gromacs/legacyheaders/types/ifunc.h
+++ b/src/gromacs/legacyheaders/types/ifunc.h
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * 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.
@@ -39,15 +39,15 @@
 #ifndef _ifunc_h
 #define _ifunc_h
 
-#include "gromacs/legacyheaders/types/fcdata.h"
-#include "gromacs/legacyheaders/types/mdatom.h"
 #include "gromacs/topology/idef.h"
 
 #ifdef __cplusplus
 extern "C" {
 #endif
 
+struct t_fcdata;
 struct t_graph;
+struct t_mdatoms;
 struct t_pbc;
 
 typedef real t_ifunc (int nbonds, const t_iatom iatoms[],
@@ -55,7 +55,7 @@ typedef real t_ifunc (int nbonds, const t_iatom iatoms[],
                       const rvec x[], rvec f[], rvec fshift[],
                       const struct t_pbc *pbc, const struct t_graph *g,
                       real lambda, real *dvdlambda,
-                      const t_mdatoms *md, t_fcdata *fcd,
+                      const struct t_mdatoms *md, struct t_fcdata *fcd,
                       int *ddgatindex);
 
 /*

diff --git a/src/gromacs/legacyheaders/types/mdatom.h b/src/gromacs/legacyheaders/types/mdatom.h
index 34179fa88b6a8b83cf6e9702b23a4c4dfee0cb50..faebfbdb1817fe49d44adf2d74e16447d8d73626 100644 (file)
--- a/src/gromacs/legacyheaders/types/mdatom.h
+++ b/src/gromacs/legacyheaders/types/mdatom.h
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * 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.
@@ -48,7 +48,7 @@ extern "C" {
 #define  NO_TF_TABLE 255
 #define  DEFAULT_TF_TABLE 0
 
-typedef struct {
+typedef struct t_mdatoms {
     real                   tmassA, tmassB, tmass;
     int                    nr;
     int                    nalloc;

diff --git a/src/gromacs/legacyheaders/update.h b/src/gromacs/legacyheaders/update.h
index 0f2403944642ca7bc654a6bd99e6f9a4065c9f1d..04c199f4a7b94e6840307ab693c19a9592de3e8b 100644 (file)
--- a/src/gromacs/legacyheaders/update.h
+++ b/src/gromacs/legacyheaders/update.h
@@ -44,6 +44,7 @@
 #include "gromacs/timing/wallcycle.h"
 
 struct gmx_constr;
+struct t_fcdata;
 
 #ifdef __cplusplus
 extern "C" {

diff --git a/src/gromacs/listed-forces/listed-forces.cpp b/src/gromacs/listed-forces/listed-forces.cpp
index 4b2dabf732c299b679e15e769ebde59823e3b0d9..ba841d264da931604517d86558a132ffb49dfb33 100644 (file)
--- a/src/gromacs/listed-forces/listed-forces.cpp
+++ b/src/gromacs/listed-forces/listed-forces.cpp
@@ -56,6 +56,7 @@
 #include "gromacs/legacyheaders/network.h"
 #include "gromacs/legacyheaders/nrnb.h"
 #include "gromacs/legacyheaders/orires.h"
+#include "gromacs/legacyheaders/types/fcdata.h"
 #include "gromacs/legacyheaders/types/force_flags.h"
 #include "gromacs/listed-forces/bonded.h"
 #include "gromacs/listed-forces/position-restraints.h"

diff --git a/src/gromacs/listed-forces/listed-forces.h b/src/gromacs/listed-forces/listed-forces.h
index 863f29b5ac4a7be6592ab2abcfe684bc4845094d..acb13fdfe0c396075f29f12cb39403d181f7c925 100644 (file)
--- a/src/gromacs/listed-forces/listed-forces.h
+++ b/src/gromacs/listed-forces/listed-forces.h
@@ -69,6 +69,7 @@
 #include "gromacs/legacyheaders/typedefs.h"
 
 struct gmx_multisim_t;
+struct t_fcdata;
 
 #ifdef __cplusplus
 extern "C" {
@@ -96,7 +97,7 @@ void calc_listed(const struct gmx_multisim_t *ms,
                  const struct t_graph *g,
                  gmx_enerdata_t *enerd, t_nrnb *nrnb, real *lambda,
                  const t_mdatoms *md,
-                 t_fcdata *fcd, int *ddgatindex,
+                 struct t_fcdata *fcd, int *ddgatindex,
                  int force_flags);
 
 /*! \brief As calc_listed(), but only determines the potential energy
@@ -110,29 +111,29 @@ void calc_listed_lambda(const t_idef *idef,
                         gmx_grppairener_t *grpp, real *epot, t_nrnb *nrnb,
                         real *lambda,
                         const t_mdatoms *md,
-                        t_fcdata *fcd, int *global_atom_index);
+                        struct t_fcdata *fcd, int *global_atom_index);
 
 /*! \brief Do all aspects of energy and force calculations for mdrun
  * on the set of listed interactions */
 void
-do_force_listed(struct gmx_wallcycle            *wcycle,
-                matrix                           box,
-                const t_lambda                  *fepvals,
-                const struct gmx_multisim_t     *ms,
-                const t_idef                    *idef,
-                const rvec                       x[],
-                history_t                       *hist,
-                rvec                             f[],
-                t_forcerec                      *fr,
-                const struct t_pbc              *pbc,
-                const struct t_graph            *graph,
-                gmx_enerdata_t                  *enerd,
-                t_nrnb                          *nrnb,
-                real                            *lambda,
-                const t_mdatoms                 *md,
-                t_fcdata                        *fcd,
-                int                             *global_atom_index,
-                int                              flags);
+do_force_listed(struct gmx_wallcycle           *wcycle,
+                matrix                          box,
+                const t_lambda                 *fepvals,
+                const struct gmx_multisim_t    *ms,
+                const t_idef                   *idef,
+                const rvec                      x[],
+                history_t                      *hist,
+                rvec                            f[],
+                t_forcerec                     *fr,
+                const struct t_pbc             *pbc,
+                const struct t_graph           *graph,
+                gmx_enerdata_t                 *enerd,
+                t_nrnb                         *nrnb,
+                real                           *lambda,
+                const t_mdatoms                *md,
+                struct t_fcdata                *fcd,
+                int                            *global_atom_index,
+                int                             flags);
 
 #ifdef __cplusplus
 }

diff --git a/src/gromacs/listed-forces/manage-threading.cpp b/src/gromacs/listed-forces/manage-threading.cpp
index 183b819befd4c2db6552cc8b9389e8cfcd19a283..f6a1aa08a40bb60b6da4333479fd2dd9d78b28c1 100644 (file)
--- a/src/gromacs/listed-forces/manage-threading.cpp
+++ b/src/gromacs/listed-forces/manage-threading.cpp
@@ -52,6 +52,7 @@
 #include <algorithm>
 
 #include "gromacs/legacyheaders/gmx_omp_nthreads.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/listed-forces/listed-forces.h"
 #include "gromacs/pbcutil/ishift.h"
 #include "gromacs/utility/fatalerror.h"

diff --git a/src/gromacs/mdlib/adress.cpp b/src/gromacs/mdlib/adress.cpp
index 4f5fb2a471dc8ee3d3af2e82491b337b40b63f4e..fb08b7ea3a55a4cd5368480c7576b4d884b67355 100644 (file)
--- a/src/gromacs/mdlib/adress.cpp
+++ b/src/gromacs/mdlib/adress.cpp
@@ -41,6 +41,7 @@
 #include <cmath>
 
 #include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/legacyheaders/types/simple.h"
 #include "gromacs/math/utilities.h"
 #include "gromacs/math/vec.h"

diff --git a/src/gromacs/mdlib/calc_verletbuf.cpp b/src/gromacs/mdlib/calc_verletbuf.cpp
index 6326f5377e6caf8b38b80f8a53b0e2485dc0cc6f..f21b102c6f36bebb29e89ece5840be1b67eb1afe 100644 (file)
--- a/src/gromacs/mdlib/calc_verletbuf.cpp
+++ b/src/gromacs/mdlib/calc_verletbuf.cpp
@@ -43,6 +43,7 @@
 #include <algorithm>
 
 #include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/math/calculate-ewald-splitting-coefficient.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"

diff --git a/src/gromacs/mdlib/ebin.cpp b/src/gromacs/mdlib/ebin.cpp
index f77fa07cbf5af574a4b1f6c2feec20e353ddeb4a..22b21d42510b64f0ccaffe44074b68e146a88c42 100644 (file)
--- a/src/gromacs/mdlib/ebin.cpp
+++ b/src/gromacs/mdlib/ebin.cpp
@@ -43,6 +43,7 @@
 #include <string.h>
 
 #include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/utilities.h"
 #include "gromacs/math/vec.h"

diff --git a/src/gromacs/mdlib/forcerec.cpp b/src/gromacs/mdlib/forcerec.cpp
index 809125189b68e1b35e23c66b5ac3b71b666697dc..66f7512f2a87484c96d3b10126cdaf370ff0be5b 100644 (file)
--- a/src/gromacs/mdlib/forcerec.cpp
+++ b/src/gromacs/mdlib/forcerec.cpp
@@ -67,6 +67,7 @@
 #include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/typedefs.h"
 #include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/legacyheaders/types/fcdata.h"
 #include "gromacs/legacyheaders/types/group.h"
 #include "gromacs/listed-forces/manage-threading.h"
 #include "gromacs/math/calculate-ewald-splitting-coefficient.h"

diff --git a/src/gromacs/mdlib/forcerec.h b/src/gromacs/mdlib/forcerec.h
index a2915b646c4d120633ecbcc746b01782662161a1..46d2eab05cfb06514c1597676f0bae1697d44528 100644 (file)
--- a/src/gromacs/mdlib/forcerec.h
+++ b/src/gromacs/mdlib/forcerec.h
@@ -45,6 +45,8 @@
 #include "gromacs/legacyheaders/types/force_flags.h"
 #include "gromacs/timing/wallcycle.h"
 
+struct t_fcdata;
+
 /*! \brief Create a new forcerec structure */
 t_forcerec *mk_forcerec(void);
 
@@ -103,21 +105,21 @@ void init_interaction_const_tables(FILE                   *fp,
  * \param[in]  bNoSolvOpt  Do not use solvent optimization
  * \param[in]  print_force Print forces for atoms with force >= print_force
  */
-void init_forcerec(FILE                   *fplog,
-                   const output_env_t      oenv,
-                   t_forcerec             *fr,
-                   t_fcdata               *fcd,
-                   const t_inputrec       *ir,
-                   const gmx_mtop_t       *mtop,
-                   const t_commrec        *cr,
-                   matrix                  box,
-                   const char             *tabfn,
-                   const char             *tabafn,
-                   const char             *tabpfn,
-                   const char             *tabbfn,
-                   const char             *nbpu_opt,
-                   gmx_bool                bNoSolvOpt,
-                   real                    print_force);
+void init_forcerec(FILE               *fplog,
+                   const output_env_t  oenv,
+                   t_forcerec         *fr,
+                   struct t_fcdata    *fcd,
+                   const t_inputrec   *ir,
+                   const gmx_mtop_t   *mtop,
+                   const t_commrec    *cr,
+                   matrix              box,
+                   const char         *tabfn,
+                   const char         *tabafn,
+                   const char         *tabpfn,
+                   const char         *tabbfn,
+                   const char         *nbpu_opt,
+                   gmx_bool            bNoSolvOpt,
+                   real                print_force);
 
 /*! \brief Divide exclusions over threads
  *

diff --git a/src/gromacs/mdlib/mdebin.cpp b/src/gromacs/mdlib/mdebin.cpp
index 808f1490b44ff41e030745e9b6bb5af297078986..4a11853d47bc40e756fdfeeb51ac6b27726763e7 100644 (file)
--- a/src/gromacs/mdlib/mdebin.cpp
+++ b/src/gromacs/mdlib/mdebin.cpp
@@ -51,6 +51,7 @@
 #include "gromacs/legacyheaders/network.h"
 #include "gromacs/legacyheaders/orires.h"
 #include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/fcdata.h"
 #include "gromacs/legacyheaders/types/group.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"

diff --git a/src/gromacs/mdlib/perf_est.cpp b/src/gromacs/mdlib/perf_est.cpp
index 3a93213890bbd1e5f7a9f1182e817e96793ef820..5dd73f215bdbe888eff79be35706824a0c94bbf8 100644 (file)
--- a/src/gromacs/mdlib/perf_est.cpp
+++ b/src/gromacs/mdlib/perf_est.cpp
@@ -41,6 +41,7 @@
 #include <cmath>
 
 #include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/nbnxn_consts.h"
 #include "gromacs/mdlib/nbnxn_search.h"

diff --git a/src/gromacs/mdlib/tables.c b/src/gromacs/mdlib/tables.c
index c883d4afabfceb5154892a069d2254b6d584d640..c764c1bb7c30f1ba6a5ab797989c13cc7b3b839c 100644 (file)
--- a/src/gromacs/mdlib/tables.c
+++ b/src/gromacs/mdlib/tables.c
@@ -46,6 +46,7 @@
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/network.h"
 #include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/fcdata.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/utilities.h"
 #include "gromacs/math/vec.h"
@@ -1802,10 +1803,10 @@ t_forcetable make_atf_table(FILE *out, const output_env_t oenv,
 
 bondedtable_t make_bonded_table(FILE *fplog, char *fn, int angle)
 {
-    t_tabledata   td;
-    double        start;
-    int           i;
-    bondedtable_t tab;
+    t_tabledata           td;
+    double                start;
+    int                   i;
+    bondedtable_t         tab;
 
     if (angle < 2)
     {

diff --git a/src/gromacs/pbcutil/mshift.cpp b/src/gromacs/pbcutil/mshift.cpp
index 1f23a9b6e002d3a533bb7a06e5521daade28d981..7962ba78b733b4f8199c15374392de092ba32cfc 100644 (file)
--- a/src/gromacs/pbcutil/mshift.cpp
+++ b/src/gromacs/pbcutil/mshift.cpp
@@ -45,6 +45,7 @@
 #include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/pbcutil/pbc.h"
+#include "gromacs/topology/idef.h"
 #include "gromacs/utility/fatalerror.h"
 #include "gromacs/utility/smalloc.h"
 

diff --git a/src/gromacs/tools/check.cpp b/src/gromacs/tools/check.cpp
index 28745c418a1aaa9a16ed938457dadd2348fb93ae..7e58d7747e4f59d566476d613c483b99abba9ef8 100644 (file)
--- a/src/gromacs/tools/check.cpp
+++ b/src/gromacs/tools/check.cpp
@@ -50,6 +50,7 @@
 #include "gromacs/fileio/xtcio.h"
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/pbcutil/pbc.h"

diff --git a/src/gromacs/tools/compare.cpp b/src/gromacs/tools/compare.cpp
index eac3c8e99ef6df37276cb76781f10b4f8a132341..2ede70dbe6a715f1d130f28b6f3a96d8d93ea846 100644 (file)
--- a/src/gromacs/tools/compare.cpp
+++ b/src/gromacs/tools/compare.cpp
@@ -50,6 +50,7 @@
 #include "gromacs/fileio/trxio.h"
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/topology/mtop_util.h"
 #include "gromacs/utility/cstringutil.h"
 #include "gromacs/utility/fatalerror.h"

diff --git a/src/gromacs/tools/convert_tpr.cpp b/src/gromacs/tools/convert_tpr.cpp
index 220f4eb447cb393236de43dced6b3ddeb8c66a9b..3854ff4e770abd91f3532edd67bba6a9ab931f61 100644 (file)
--- a/src/gromacs/tools/convert_tpr.cpp
+++ b/src/gromacs/tools/convert_tpr.cpp
@@ -45,6 +45,7 @@
 #include "gromacs/gmxpreprocess/readir.h"
 #include "gromacs/legacyheaders/checkpoint.h"
 #include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/legacyheaders/types/inputrec.h"
 #include "gromacs/legacyheaders/types/simple.h"
 #include "gromacs/legacyheaders/types/state.h"

diff --git a/src/programs/view/manager.cpp b/src/programs/view/manager.cpp
index 127ba80167f1a625a7f8323c67445614a6cb597c..acbf63f0f35722239cbff2edc5ce145997f94a46 100644 (file)
--- a/src/programs/view/manager.cpp
+++ b/src/programs/view/manager.cpp
@@ -53,6 +53,7 @@
 #include "gromacs/legacyheaders/copyrite.h"
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/math/utilities.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/pbcutil/pbc.h"