Moved legacyheaders/types/group.h to mdtypes.

Part of #1415.

Change-Id: I959941cf586b90e97359e8ec026dc923ff7f8aa5

diff --git a/src/gromacs/listed-forces/pairs.cpp b/src/gromacs/listed-forces/pairs.cpp
index 57deab281cb43a65e1e5cc86dcb119de8e597ae1..ac2a9b810e1532fdc32b7c3829274d58f9d542bf 100644 (file)
--- a/src/gromacs/listed-forces/pairs.cpp
+++ b/src/gromacs/listed-forces/pairs.cpp
@@ -47,8 +47,8 @@
 
 #include <cmath>
 
-#include "gromacs/legacyheaders/types/group.h"
 #include "gromacs/math/vec.h"
+#include "gromacs/mdtypes/group.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/mdtypes/nblist.h"
 #include "gromacs/pbcutil/ishift.h"

diff --git a/src/gromacs/mdlib/coupling.cpp b/src/gromacs/mdlib/coupling.cpp
index 68f63a60b581d5f6f38fb821ebb00b953ba1fded..772da97fec901c8bda1499051247a76607904171 100644 (file)
--- a/src/gromacs/mdlib/coupling.cpp
+++ b/src/gromacs/mdlib/coupling.cpp
@@ -44,13 +44,13 @@
 #include "gromacs/gmxlib/gmx_omp_nthreads.h"
 #include "gromacs/gmxlib/nrnb.h"
 #include "gromacs/legacyheaders/types/commrec.h"
-#include "gromacs/legacyheaders/types/group.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/mdrun.h"
 #include "gromacs/mdlib/sim_util.h"
 #include "gromacs/mdlib/update.h"
 #include "gromacs/mdtypes/energy.h"
+#include "gromacs/mdtypes/group.h"
 #include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/pbcutil/boxutilities.h"

diff --git a/src/gromacs/mdlib/forcerec.cpp b/src/gromacs/mdlib/forcerec.cpp
index b565f9063c53a02ae4de11b3da9c28d35fc0b22d..c2c142ab570108b131e5aaa6842edc5f3821e39e 100644 (file)
--- a/src/gromacs/mdlib/forcerec.cpp
+++ b/src/gromacs/mdlib/forcerec.cpp
@@ -61,7 +61,6 @@
 #include "gromacs/gmxlib/nonbonded/nonbonded.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"
 #include "gromacs/math/units.h"
@@ -78,6 +77,7 @@
 #include "gromacs/mdlib/nbnxn_util.h"
 #include "gromacs/mdlib/ns.h"
 #include "gromacs/mdlib/qmmm.h"
+#include "gromacs/mdtypes/group.h"
 #include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/pbcutil/ishift.h"

diff --git a/src/gromacs/mdlib/md_support.cpp b/src/gromacs/mdlib/md_support.cpp
index 85682842efc801577a79d3d35e8710bb9cb1d1f9..88fac93503e08a3d4d44512fe01d24363973932a 100644 (file)
--- a/src/gromacs/mdlib/md_support.cpp
+++ b/src/gromacs/mdlib/md_support.cpp
@@ -47,7 +47,6 @@
 #include "gromacs/gmxlib/network.h"
 #include "gromacs/gmxlib/nrnb.h"
 #include "gromacs/legacyheaders/types/commrec.h"
-#include "gromacs/legacyheaders/types/group.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/mdrun.h"
 #include "gromacs/mdlib/mdrun_signalling.h"
@@ -55,6 +54,7 @@
 #include "gromacs/mdlib/vcm.h"
 #include "gromacs/mdtypes/df_history.h"
 #include "gromacs/mdtypes/energyhistory.h"
+#include "gromacs/mdtypes/group.h"
 #include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/mdtypes/state.h"

diff --git a/src/gromacs/mdlib/mdebin.cpp b/src/gromacs/mdlib/mdebin.cpp
index 0c83b72d01f62cdb86cf6b5f179f34d85e27ec3d..e339b7dc8c35a6d421d80d7e0494d6e617625ead 100644 (file)
--- a/src/gromacs/mdlib/mdebin.cpp
+++ b/src/gromacs/mdlib/mdebin.cpp
@@ -49,13 +49,13 @@
 #include "gromacs/gmxlib/network.h"
 #include "gromacs/gmxlib/orires.h"
 #include "gromacs/legacyheaders/types/fcdata.h"
-#include "gromacs/legacyheaders/types/group.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/constr.h"
 #include "gromacs/mdlib/mdebin_bar.h"
 #include "gromacs/mdlib/mdrun.h"
 #include "gromacs/mdtypes/energyhistory.h"
+#include "gromacs/mdtypes/group.h"
 #include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/pbcutil/pbc.h"

diff --git a/src/gromacs/mdlib/nbnxn_search.cpp b/src/gromacs/mdlib/nbnxn_search.cpp
index 8ee3bfecbf94ac3b4e93de737a262e4a8b8b1122..ed9b33a72dc40d1c983cf35b9c3ddc9de914a855 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_search.cpp
+++ b/src/gromacs/mdlib/nbnxn_search.cpp
@@ -49,7 +49,6 @@
 #include "gromacs/gmxlib/gmx_omp_nthreads.h"
 #include "gromacs/gmxlib/nrnb.h"
 #include "gromacs/legacyheaders/types/commrec.h"
-#include "gromacs/legacyheaders/types/group.h"
 #include "gromacs/math/utilities.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/nb_verlet.h"
@@ -60,6 +59,7 @@
 #include "gromacs/mdlib/nbnxn_simd.h"
 #include "gromacs/mdlib/nbnxn_util.h"
 #include "gromacs/mdlib/ns.h"
+#include "gromacs/mdtypes/group.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/pbcutil/ishift.h"
 #include "gromacs/pbcutil/pbc.h"

diff --git a/src/gromacs/mdlib/ns.cpp b/src/gromacs/mdlib/ns.cpp
index 560684cbe1c2197bf7af404749b3d581b26bf170..c2ae7d8650d96e4bf6e1100a175f54ca17115b8c 100644 (file)
--- a/src/gromacs/mdlib/ns.cpp
+++ b/src/gromacs/mdlib/ns.cpp
@@ -52,11 +52,11 @@
 #include "gromacs/gmxlib/nrnb.h"
 #include "gromacs/gmxlib/nonbonded/nonbonded.h"
 #include "gromacs/legacyheaders/types/commrec.h"
-#include "gromacs/legacyheaders/types/group.h"
 #include "gromacs/math/utilities.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/force.h"
 #include "gromacs/mdlib/nsgrid.h"
+#include "gromacs/mdtypes/group.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/pbcutil/ishift.h"
 #include "gromacs/pbcutil/pbc.h"

diff --git a/src/gromacs/mdlib/stat.cpp b/src/gromacs/mdlib/stat.cpp
index 5d4c63d0c8db75b1f44340eea54b6faaca37ec8a..62fbafbeccff21b7a3cbf522a31373d9ae94d748 100644 (file)
--- a/src/gromacs/mdlib/stat.cpp
+++ b/src/gromacs/mdlib/stat.cpp
@@ -45,7 +45,6 @@
 #include "gromacs/fileio/xtcio.h"
 #include "gromacs/gmxlib/network.h"
 #include "gromacs/legacyheaders/types/commrec.h"
-#include "gromacs/legacyheaders/types/group.h"
 #include "gromacs/math/utilities.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/constr.h"
@@ -56,6 +55,7 @@
 #include "gromacs/mdlib/sim_util.h"
 #include "gromacs/mdlib/tgroup.h"
 #include "gromacs/mdlib/vcm.h"
+#include "gromacs/mdtypes/group.h"
 #include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/utility/fatalerror.h"

diff --git a/src/gromacs/mdlib/tgroup.cpp b/src/gromacs/mdlib/tgroup.cpp
index f8ef24a0512a58dc5b0302cfa899ef31734d564a..5caf41a189799146311fcc7a8d5cb8890d00ffc2 100644 (file)
--- a/src/gromacs/mdlib/tgroup.cpp
+++ b/src/gromacs/mdlib/tgroup.cpp
@@ -43,10 +43,10 @@
 
 #include "gromacs/gmxlib/gmx_omp_nthreads.h"
 #include "gromacs/gmxlib/network.h"
-#include "gromacs/legacyheaders/types/group.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/rbin.h"
 #include "gromacs/mdlib/update.h"
+#include "gromacs/mdtypes/group.h"
 #include "gromacs/mdtypes/mdatom.h"
 #include "gromacs/topology/mtop_util.h"
 #include "gromacs/topology/topology.h"

diff --git a/src/gromacs/mdlib/tpi.cpp b/src/gromacs/mdlib/tpi.cpp
index cfb7cc983ce3b88ef1bf487b30b65c6380c0ea49..77ef980a40a847324180cb41093d902f62a8d94c 100644 (file)
--- a/src/gromacs/mdlib/tpi.cpp
+++ b/src/gromacs/mdlib/tpi.cpp
@@ -64,7 +64,6 @@
 #include "gromacs/gmxlib/network.h"
 #include "gromacs/gmxlib/nrnb.h"
 #include "gromacs/legacyheaders/types/commrec.h"
-#include "gromacs/legacyheaders/types/group.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/constr.h"
@@ -77,6 +76,7 @@
 #include "gromacs/mdlib/tgroup.h"
 #include "gromacs/mdlib/update.h"
 #include "gromacs/mdlib/vsite.h"
+#include "gromacs/mdtypes/group.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/pbcutil/pbc.h"
 #include "gromacs/random/random.h"

diff --git a/src/gromacs/mdlib/update.cpp b/src/gromacs/mdlib/update.cpp
index e40162a2b4f97c6d602152935b90b6e263e1e791..995ebe2190c01164c026a936ff7f256110abc6f3 100644 (file)
--- a/src/gromacs/mdlib/update.cpp
+++ b/src/gromacs/mdlib/update.cpp
@@ -51,7 +51,6 @@
 #include "gromacs/gmxlib/nrnb.h"
 #include "gromacs/gmxlib/orires.h"
 #include "gromacs/legacyheaders/types/commrec.h"
-#include "gromacs/legacyheaders/types/group.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/constr.h"
@@ -59,6 +58,7 @@
 #include "gromacs/mdlib/mdrun.h"
 #include "gromacs/mdlib/sim_util.h"
 #include "gromacs/mdlib/tgroup.h"
+#include "gromacs/mdtypes/group.h"
 #include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/pbcutil/boxutilities.h"

diff --git a/src/gromacs/legacyheaders/types/group.h b/src/gromacs/mdtypes/group.h
similarity index 96%
rename from src/gromacs/legacyheaders/types/group.h
rename to src/gromacs/mdtypes/group.h
index 26cda6efe148a7a2156d6fe18185b52b5f68cd27..82a1bb191829c9f9e195fb57792bf0791abb6577 100644 (file)
--- a/src/gromacs/legacyheaders/types/group.h
+++ b/src/gromacs/mdtypes/group.h
@@ -34,18 +34,13 @@
  * 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_LEGACYHEADERS_TYPES_GROUP_H
-#define GMX_LEGACYHEADERS_TYPES_GROUP_H
+#ifndef GMX_MDTYPES_GROUP_H
+#define GMX_MDTYPES_GROUP_H
 
 #include "gromacs/math/vectypes.h"
 #include "gromacs/utility/basedefinitions.h"
 #include "gromacs/utility/real.h"
 
-#ifdef __cplusplus
-extern "C" {
-#endif
-
-
 typedef struct {
     real    Th;             /* Temperature at half step        */
     real    T;              /* Temperature at full step        */
@@ -90,8 +85,4 @@ typedef struct gmx_ekindata_t {
 
 #define GID(igid, jgid, gnr) ((igid < jgid) ? (igid*gnr+jgid) : (jgid*gnr+igid))
 
-#ifdef __cplusplus
-}
-#endif
-
 #endif

diff --git a/src/programs/mdrun/md.cpp b/src/programs/mdrun/md.cpp
index 0efbe77c1faa19a13441b6b72fa75cd0354faa41..484dabd974395cec07a015214d6d5eccf45cd368 100644 (file)
--- a/src/programs/mdrun/md.cpp
+++ b/src/programs/mdrun/md.cpp
@@ -62,7 +62,6 @@
 #include "gromacs/legacyheaders/types/fcdata.h"
 #include "gromacs/legacyheaders/types/force_flags.h"
 #include "gromacs/legacyheaders/types/forcerec.h"
-#include "gromacs/legacyheaders/types/group.h"
 #include "gromacs/legacyheaders/types/interaction_const.h"
 #include "gromacs/listed-forces/manage-threading.h"
 #include "gromacs/math/utilities.h"
@@ -91,6 +90,7 @@
 #include "gromacs/mdlib/vsite.h"
 #include "gromacs/mdtypes/df_history.h"
 #include "gromacs/mdtypes/energyhistory.h"
+#include "gromacs/mdtypes/group.h"
 #include "gromacs/mdtypes/inputrec.h"
 #include "gromacs/mdtypes/md_enums.h"
 #include "gromacs/mdtypes/mdatom.h"