Moved txtdump.* to fileio.

Some cleanups in edsam.cpp too.

Part of #1415

Change-Id: I6cd58951eff1bac0dad75dbd448a958e57c767e7

diff --git a/src/gromacs/essentialdynamics/edsam.cpp b/src/gromacs/essentialdynamics/edsam.cpp
index 1351f9902ebc778faba7e2dfe1e3b08547e9a06e..f5626dfc8de73a039b4cf1dbea8d326641c2bd53 100644 (file)
--- a/src/gromacs/essentialdynamics/edsam.cpp
+++ b/src/gromacs/essentialdynamics/edsam.cpp
@@ -42,20 +42,15 @@
 #include <string.h>
 #include <time.h>
 
-#include "gromacs/fileio/confio.h"
 #include "gromacs/fileio/gmxfio.h"
 #include "gromacs/fileio/xvgr.h"
 #include "gromacs/legacyheaders/names.h"
-#include "gromacs/legacyheaders/network.h"
-#include "gromacs/legacyheaders/nrnb.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/types/nrnb.h"
 #include "gromacs/linearalgebra/nrjac.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/groupcoord.h"
 #include "gromacs/mdlib/mdrun.h"
 #include "gromacs/mdlib/sim_util.h"
-#include "gromacs/mdlib/update.h"
 #include "gromacs/pbcutil/pbc.h"
 #include "gromacs/topology/mtop_util.h"
 #include "gromacs/utility/cstringutil.h"

diff --git a/src/gromacs/ewald/pme-only.cpp b/src/gromacs/ewald/pme-only.cpp
index 610d8cdf14b17a893e55f4dbb30ea24e449cd4f1..a1404339d42b15a42ff722068a749b32778cc990 100644 (file)
--- a/src/gromacs/ewald/pme-only.cpp
+++ b/src/gromacs/ewald/pme-only.cpp
@@ -68,9 +68,9 @@
 #include "gromacs/ewald/pme.h"
 #include "gromacs/fft/parallel_3dfft.h"
 #include "gromacs/fileio/pdbio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/legacyheaders/network.h"
 #include "gromacs/legacyheaders/nrnb.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/types/commrec.h"
 #include "gromacs/math/gmxcomplex.h"
 #include "gromacs/math/units.h"

diff --git a/src/gromacs/fileio/checkpoint.cpp b/src/gromacs/fileio/checkpoint.cpp
index 0d70a24bf8841063c81412eaeba88e71c7a4aa5e..6f6111375466c38e4a44475672788260a20661c4 100644 (file)
--- a/src/gromacs/fileio/checkpoint.cpp
+++ b/src/gromacs/fileio/checkpoint.cpp
@@ -56,12 +56,15 @@
 #include "gromacs/fileio/gmxfio.h"
 #include "gromacs/fileio/gmxfio-xdr.h"
 #include "gromacs/fileio/trx.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/fileio/xdr_datatype.h"
 #include "gromacs/fileio/xdrf.h"
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/network.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/legacyheaders/types/enums.h"
+#include "gromacs/legacyheaders/types/inputrec.h"
+#include "gromacs/legacyheaders/types/state.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdtypes/df_history.h"
 #include "gromacs/mdtypes/energyhistory.h"

diff --git a/src/gromacs/fileio/tpxio.h b/src/gromacs/fileio/tpxio.h
index 6fdd28020e6e91a41340d87bf1132c7a58c23110..f39599e1ac5e0b9d1681baf0c4d453c61475932b 100644 (file)
--- a/src/gromacs/fileio/tpxio.h
+++ b/src/gromacs/fileio/tpxio.h
@@ -57,7 +57,7 @@ struct t_atoms;
 struct t_block;
 struct t_topology;
 
-typedef struct
+struct t_tpxheader
 {
     int   bIr;       /* Non zero if input_rec is present               */
     int   bBox;      /* Non zero if a box is present                   */
@@ -77,7 +77,7 @@ typedef struct
        vary through a simulation, and cannot be completely described
        though a single lambda variable, or even a single state
        index. Eventually, should probably be a vector. MRS*/
-} t_tpxheader;
+};
 
 /*
  * These routines handle reading and writing of preprocessed

diff --git a/src/gromacs/fileio/trrio.cpp b/src/gromacs/fileio/trrio.cpp
index f3e16b1f4d966d55ea90bf38d8b3a13a31cbd8b5..35f532ea9067eabdbf168730ba780471b57e70fb 100644 (file)
--- a/src/gromacs/fileio/trrio.cpp
+++ b/src/gromacs/fileio/trrio.cpp
@@ -42,8 +42,8 @@
 
 #include "gromacs/fileio/gmxfio.h"
 #include "gromacs/fileio/gmxfio-xdr.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/legacyheaders/names.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/utility/fatalerror.h"
 #include "gromacs/utility/futil.h"
 #include "gromacs/utility/smalloc.h"

diff --git a/src/gromacs/gmxlib/txtdump.cpp b/src/gromacs/fileio/txtdump.cpp
similarity index 99%
rename from src/gromacs/gmxlib/txtdump.cpp
rename to src/gromacs/fileio/txtdump.cpp
index 269c33da522a92d5ece1d2d13e3b1d21a2a06784..8b01ecb9fed115eee148cfb50eea7f441e9bf1a3 100644 (file)
--- a/src/gromacs/gmxlib/txtdump.cpp
+++ b/src/gromacs/fileio/txtdump.cpp
@@ -38,18 +38,20 @@
 
 /* This file is completely threadsafe - please keep it that way! */
 
-#include "gromacs/legacyheaders/txtdump.h"
+#include "txtdump.h"
 
 #include <cstdio>
 #include <cstdlib>
 
 #include <algorithm>
 
+#include "gromacs/fileio/tpxio.h"
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/types/commrec.h"
 #include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/pbcutil/pbc.h"
+#include "gromacs/topology/topology.h"
 #include "gromacs/utility/cstringutil.h"
 #include "gromacs/utility/fatalerror.h"
 #include "gromacs/utility/smalloc.h"

diff --git a/src/gromacs/legacyheaders/txtdump.h b/src/gromacs/fileio/txtdump.h
similarity index 94%
rename from src/gromacs/legacyheaders/txtdump.h
rename to src/gromacs/fileio/txtdump.h
index eec2dc0336ac569506c664c77bbfc131119a4533..5cdbbc99caecafb06cc5f7ad08f4dd619b82262b 100644 (file)
--- a/src/gromacs/legacyheaders/txtdump.h
+++ b/src/gromacs/fileio/txtdump.h
@@ -34,24 +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_FILEIO_TXTDUMP_H
+#define GMX_FILEIO_TXTDUMP_H
 
-#ifndef _txtdump_h
-#define _txtdump_h
+#include <cstdio>
 
-
-#include <stdio.h>
-
-#include "gromacs/fileio/tpxio.h"
 #include "gromacs/topology/idef.h"
+#include "gromacs/utility/basedefinitions.h"
 
+struct gmx_mtop_t;
+struct t_atoms;
 struct t_atomtypes;
+struct t_block;
 struct t_blocka;
 struct t_commrec;
-
-#ifdef __cplusplus
-extern "C" {
-#endif
-
+struct t_idef;
+struct t_inputrec;
+struct t_topology;
+struct t_tpxheader;
 
 #define LINE_WIDTH  80
 #define RMARGIN     10
@@ -104,8 +104,4 @@ void pr_header(FILE *fp, int indent, const char *title, t_tpxheader *sh);
 
 void pr_commrec(FILE *fp, int indent, struct t_commrec *cr);
 
-#ifdef __cplusplus
-}
-#endif
-
-#endif  /* _txtdump_h */
+#endif  /* GMX_FILEIO_TXTDUMP_H */

diff --git a/src/gromacs/gmxana/anadih.cpp b/src/gromacs/gmxana/anadih.cpp
index 6c2b3328c61419d90f8cb59706cc536dd0f5537d..16cef400a087d0a97505a60e0b90376f1591d286 100644 (file)
--- a/src/gromacs/gmxana/anadih.cpp
+++ b/src/gromacs/gmxana/anadih.cpp
@@ -44,9 +44,9 @@
 
 #include "gromacs/fileio/confio.h"
 #include "gromacs/fileio/trxio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/fileio/xvgr.h"
 #include "gromacs/gmxana/gstat.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/listed-forces/bonded.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"

diff --git a/src/gromacs/gmxana/gmx_anaeig.cpp b/src/gromacs/gmxana/gmx_anaeig.cpp
index 0c3d63cefed59583e4818f15d5d3bd7b2d673795..91eab138e13f7a2f720e7f6636547e336e39e63d 100644 (file)
--- a/src/gromacs/gmxana/gmx_anaeig.cpp
+++ b/src/gromacs/gmxana/gmx_anaeig.cpp
@@ -49,10 +49,10 @@
 #include "gromacs/fileio/pdbio.h"
 #include "gromacs/fileio/tpxio.h"
 #include "gromacs/fileio/trxio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/fileio/xvgr.h"
 #include "gromacs/gmxana/eigio.h"
 #include "gromacs/gmxana/gmx_ana.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/math/do_fit.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"

diff --git a/src/gromacs/gmxana/gmx_analyze.cpp b/src/gromacs/gmxana/gmx_analyze.cpp
index 81a339872bdd146aded9e21750bd519a05bf0c0f..308efc61fc6544e5a7ab114a965b12ad77d9631f 100644 (file)
--- a/src/gromacs/gmxana/gmx_analyze.cpp
+++ b/src/gromacs/gmxana/gmx_analyze.cpp
@@ -46,11 +46,11 @@
 #include "gromacs/correlationfunctions/expfit.h"
 #include "gromacs/correlationfunctions/integrate.h"
 #include "gromacs/fileio/copyrite.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/fileio/xvgr.h"
 #include "gromacs/gmxana/gmx_ana.h"
 #include "gromacs/gmxana/gstat.h"
 #include "gromacs/gmxlib/readinp.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/linearalgebra/matrix.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/statistics/statistics.h"

diff --git a/src/gromacs/gmxana/gmx_chi.cpp b/src/gromacs/gmxana/gmx_chi.cpp
index 208993816317f63e8700e167ad8faa23c53408f1..567e2fc8b682288e086e9f75193f47859dfc3956 100644 (file)
--- a/src/gromacs/gmxana/gmx_chi.cpp
+++ b/src/gromacs/gmxana/gmx_chi.cpp
@@ -48,10 +48,10 @@
 #include "gromacs/fileio/confio.h"
 #include "gromacs/fileio/matio.h"
 #include "gromacs/fileio/pdbio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/fileio/xvgr.h"
 #include "gromacs/gmxana/gmx_ana.h"
 #include "gromacs/gmxana/gstat.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/utilities.h"
 #include "gromacs/math/vec.h"

diff --git a/src/gromacs/gmxana/gmx_confrms.cpp b/src/gromacs/gmxana/gmx_confrms.cpp
index 50c3779a68eb50a31dc59f773859e2735d87259c..25cb7c91e57e388daf8561312e97a62ca6d45e23 100644 (file)
--- a/src/gromacs/gmxana/gmx_confrms.cpp
+++ b/src/gromacs/gmxana/gmx_confrms.cpp
@@ -47,8 +47,8 @@
 #include "gromacs/fileio/filenm.h"
 #include "gromacs/fileio/groio.h"
 #include "gromacs/fileio/pdbio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/gmxana/gmx_ana.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/math/do_fit.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/pbcutil/rmpbc.h"

diff --git a/src/gromacs/gmxana/gmx_covar.cpp b/src/gromacs/gmxana/gmx_covar.cpp
index c9f30ab0ec02337075f7adaf6ff9e3adfd6ecfb2..c7e88aafbe5ed5c7d613a3fc0ad7cccae147d27a 100644 (file)
--- a/src/gromacs/gmxana/gmx_covar.cpp
+++ b/src/gromacs/gmxana/gmx_covar.cpp
@@ -43,10 +43,10 @@
 #include "gromacs/fileio/confio.h"
 #include "gromacs/fileio/matio.h"
 #include "gromacs/fileio/trxio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/fileio/xvgr.h"
 #include "gromacs/gmxana/eigio.h"
 #include "gromacs/gmxana/gmx_ana.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/linearalgebra/eigensolver.h"
 #include "gromacs/math/do_fit.h"
 #include "gromacs/math/vec.h"

diff --git a/src/gromacs/gmxana/gmx_densmap.cpp b/src/gromacs/gmxana/gmx_densmap.cpp
index f7df22eb63e0c465d96fe6fe1216a914a260946d..1a7e0112b3dd1eb8b59503d879900f15dc1dd4fb 100644 (file)
--- a/src/gromacs/gmxana/gmx_densmap.cpp
+++ b/src/gromacs/gmxana/gmx_densmap.cpp
@@ -44,9 +44,9 @@
 #include "gromacs/fileio/confio.h"
 #include "gromacs/fileio/matio.h"
 #include "gromacs/fileio/trxio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/gmxana/gmx_ana.h"
 #include "gromacs/gmxana/gstat.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/pbcutil/pbc.h"
 #include "gromacs/topology/index.h"

diff --git a/src/gromacs/gmxana/gmx_dipoles.cpp b/src/gromacs/gmxana/gmx_dipoles.cpp
index 3766e0a2f7d09683a95c553cd27dbc21d1584c9b..c8b50ece85efc7a44d0bbc57496feb3d86359826 100644 (file)
--- a/src/gromacs/gmxana/gmx_dipoles.cpp
+++ b/src/gromacs/gmxana/gmx_dipoles.cpp
@@ -48,11 +48,12 @@
 #include "gromacs/fileio/copyrite.h"
 #include "gromacs/fileio/enxio.h"
 #include "gromacs/fileio/matio.h"
+#include "gromacs/fileio/tpxio.h"
 #include "gromacs/fileio/trxio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/fileio/xvgr.h"
 #include "gromacs/gmxana/gmx_ana.h"
 #include "gromacs/legacyheaders/names.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/linearalgebra/nrjac.h"
 #include "gromacs/listed-forces/bonded.h"
 #include "gromacs/math/units.h"

diff --git a/src/gromacs/gmxana/gmx_dos.cpp b/src/gromacs/gmxana/gmx_dos.cpp
index 9dd47dfef844eb35d44da9ff8c284780e86b6c14..e39acaf9382ac4776b935b4d327ef3438271f878 100644 (file)
--- a/src/gromacs/gmxana/gmx_dos.cpp
+++ b/src/gromacs/gmxana/gmx_dos.cpp
@@ -49,9 +49,9 @@
 #include "gromacs/fileio/gmxfio.h"
 #include "gromacs/fileio/trx.h"
 #include "gromacs/fileio/trxio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/fileio/xvgr.h"
 #include "gromacs/gmxana/gmx_ana.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/utilities.h"
 #include "gromacs/math/vec.h"

diff --git a/src/gromacs/gmxana/gmx_editconf.cpp b/src/gromacs/gmxana/gmx_editconf.cpp
index 727b1daae73771ed6cb943802363cd3b734ce58b..1aae5c82778f95ce03d268011e6e8e79a9671b9b 100644 (file)
--- a/src/gromacs/gmxana/gmx_editconf.cpp
+++ b/src/gromacs/gmxana/gmx_editconf.cpp
@@ -48,10 +48,10 @@
 #include "gromacs/fileio/strdb.h"
 #include "gromacs/fileio/tpxio.h"
 #include "gromacs/fileio/trxio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/gmxana/gmx_ana.h"
 #include "gromacs/gmxana/princ.h"
 #include "gromacs/gmxlib/conformation-utilities.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/pbcutil/pbc.h"

diff --git a/src/gromacs/gmxana/gmx_gyrate.cpp b/src/gromacs/gmxana/gmx_gyrate.cpp
index 955e4de169b97cb3522fc0e86d9d6511820a6f53..fabae1d24d5630ae87d801bf7ca232c0f57ddf4f 100644 (file)
--- a/src/gromacs/gmxana/gmx_gyrate.cpp
+++ b/src/gromacs/gmxana/gmx_gyrate.cpp
@@ -44,11 +44,11 @@
 #include "gromacs/correlationfunctions/autocorr.h"
 #include "gromacs/fileio/confio.h"
 #include "gromacs/fileio/trxio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/fileio/xvgr.h"
 #include "gromacs/gmxana/gmx_ana.h"
 #include "gromacs/gmxana/gstat.h"
 #include "gromacs/gmxana/princ.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/pbcutil/rmpbc.h"
 #include "gromacs/topology/index.h"

diff --git a/src/gromacs/gmxana/gmx_hbond.cpp b/src/gromacs/gmxana/gmx_hbond.cpp
index 5ca14c13505ad2b55d37c7f3fa899fedaf09c4bf..6f4f13c019f1084250bd11efd154e62b5d18cfb0 100644 (file)
--- a/src/gromacs/gmxana/gmx_hbond.cpp
+++ b/src/gromacs/gmxana/gmx_hbond.cpp
@@ -54,10 +54,10 @@
 #include "gromacs/fileio/matio.h"
 #include "gromacs/fileio/tpxio.h"
 #include "gromacs/fileio/trxio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/fileio/xvgr.h"
 #include "gromacs/gmxana/gmx_ana.h"
 #include "gromacs/gmxana/gstat.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"

diff --git a/src/gromacs/gmxana/gmx_helix.cpp b/src/gromacs/gmxana/gmx_helix.cpp
index 9a76634f41f8cb548ca05d3e317593455b893739..5d5d72e484e9c48d7e9906dac7096237fb5d50d9 100644 (file)
--- a/src/gromacs/gmxana/gmx_helix.cpp
+++ b/src/gromacs/gmxana/gmx_helix.cpp
@@ -44,12 +44,12 @@
 #include "gromacs/fileio/confio.h"
 #include "gromacs/fileio/tpxio.h"
 #include "gromacs/fileio/trxio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/fileio/xvgr.h"
 #include "gromacs/gmxana/fitahx.h"
 #include "gromacs/gmxana/gmx_ana.h"
 #include "gromacs/gmxana/gstat.h"
 #include "gromacs/gmxana/hxprops.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/math/utilities.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/pbcutil/rmpbc.h"

diff --git a/src/gromacs/gmxana/gmx_lie.cpp b/src/gromacs/gmxana/gmx_lie.cpp
index 52e305fe5039666c048a37edf29cc8cae8c1ab78..15ba8bfe4bab93e375e07735be644972bdbec013 100644 (file)
--- a/src/gromacs/gmxana/gmx_lie.cpp
+++ b/src/gromacs/gmxana/gmx_lie.cpp
@@ -45,10 +45,10 @@
 #include "gromacs/commandline/viewit.h"
 #include "gromacs/fileio/enxio.h"
 #include "gromacs/fileio/trxio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/fileio/xvgr.h"
 #include "gromacs/gmxana/gmx_ana.h"
 #include "gromacs/gmxana/gstat.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/utility/arraysize.h"

diff --git a/src/gromacs/gmxana/gmx_make_edi.cpp b/src/gromacs/gmxana/gmx_make_edi.cpp
index f922a2674d735797a6ff54fb3eefb7edda4c1520..9872614a359e9a99d3f206067cdd07ddd8c526ac 100644 (file)
--- a/src/gromacs/gmxana/gmx_make_edi.cpp
+++ b/src/gromacs/gmxana/gmx_make_edi.cpp
@@ -46,11 +46,11 @@
 #include "gromacs/commandline/pargs.h"
 #include "gromacs/fileio/confio.h"
 #include "gromacs/fileio/pdbio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/fileio/xvgr.h"
 #include "gromacs/gmxana/eigio.h"
 #include "gromacs/gmxana/gmx_ana.h"
 #include "gromacs/gmxlib/readinp.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/topology/index.h"
 #include "gromacs/topology/topology.h"

diff --git a/src/gromacs/gmxana/gmx_nmeig.cpp b/src/gromacs/gmxana/gmx_nmeig.cpp
index 5d601fdd35caf3bbe664a5813d62052f39b20747..ea6e815b35e4b3d3044ad16b267a072044be130b 100644 (file)
--- a/src/gromacs/gmxana/gmx_nmeig.cpp
+++ b/src/gromacs/gmxana/gmx_nmeig.cpp
@@ -42,11 +42,12 @@
 #include "gromacs/commandline/pargs.h"
 #include "gromacs/fileio/copyrite.h"
 #include "gromacs/fileio/mtxio.h"
+#include "gromacs/fileio/tpxio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/fileio/xvgr.h"
 #include "gromacs/gmxana/eigio.h"
 #include "gromacs/gmxana/gmx_ana.h"
 #include "gromacs/gmxana/gstat.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/linearalgebra/eigensolver.h"
 #include "gromacs/linearalgebra/sparsematrix.h"

diff --git a/src/gromacs/gmxana/gmx_nmens.cpp b/src/gromacs/gmxana/gmx_nmens.cpp
index 65e8162076da750ebab6c4edc05c76015f7a65bc..6ebdac7eb235ca6e86ca10bd4e3ca5a119951591 100644 (file)
--- a/src/gromacs/gmxana/gmx_nmens.cpp
+++ b/src/gromacs/gmxana/gmx_nmens.cpp
@@ -43,9 +43,9 @@
 #include "gromacs/fileio/confio.h"
 #include "gromacs/fileio/pdbio.h"
 #include "gromacs/fileio/trxio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/gmxana/eigio.h"
 #include "gromacs/gmxana/gmx_ana.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/random/random.h"

diff --git a/src/gromacs/gmxana/gmx_nmtraj.cpp b/src/gromacs/gmxana/gmx_nmtraj.cpp
index 6583ce81121839b41f90a9ca47f5313f26686e77..1078454e64a6e3ba6a6d008372bd5ca57d14e4fe 100644 (file)
--- a/src/gromacs/gmxana/gmx_nmtraj.cpp
+++ b/src/gromacs/gmxana/gmx_nmtraj.cpp
@@ -45,9 +45,9 @@
 #include "gromacs/fileio/confio.h"
 #include "gromacs/fileio/pdbio.h"
 #include "gromacs/fileio/trxio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/gmxana/eigio.h"
 #include "gromacs/gmxana/gmx_ana.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/topology/topology.h"

diff --git a/src/gromacs/gmxana/gmx_principal.cpp b/src/gromacs/gmxana/gmx_principal.cpp
index 9bee397c2d10cf6041691ff9c6bfe27c796a2ba4..195dd7ac0667cccae11fc3dd2d399ce983794c7f 100644 (file)
--- a/src/gromacs/gmxana/gmx_principal.cpp
+++ b/src/gromacs/gmxana/gmx_principal.cpp
@@ -42,11 +42,11 @@
 #include "gromacs/commandline/pargs.h"
 #include "gromacs/fileio/confio.h"
 #include "gromacs/fileio/trxio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/fileio/xvgr.h"
 #include "gromacs/gmxana/gmx_ana.h"
 #include "gromacs/gmxana/gstat.h"
 #include "gromacs/gmxana/princ.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/pbcutil/rmpbc.h"
 #include "gromacs/topology/index.h"

diff --git a/src/gromacs/gmxana/gmx_sham.cpp b/src/gromacs/gmxana/gmx_sham.cpp
index ac381808707fc7f19b8b85a5c090cf186cdf1800..f4b731a0e5112c6d8b3592f0b06461863e2b64ea 100644 (file)
--- a/src/gromacs/gmxana/gmx_sham.cpp
+++ b/src/gromacs/gmxana/gmx_sham.cpp
@@ -45,11 +45,11 @@
 #include "gromacs/commandline/pargs.h"
 #include "gromacs/fileio/matio.h"
 #include "gromacs/fileio/pdbio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/fileio/xvgr.h"
 #include "gromacs/gmxana/gmx_ana.h"
 #include "gromacs/gmxana/gstat.h"
 #include "gromacs/gmxlib/readinp.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/topology/topology.h"

diff --git a/src/gromacs/gmxana/gmx_sigeps.cpp b/src/gromacs/gmxana/gmx_sigeps.cpp
index 3e3651a54cb64052692affc3569f1a786453f61c..629c09c554d7c79d17d2c836c621d558cc589a01 100644 (file)
--- a/src/gromacs/gmxana/gmx_sigeps.cpp
+++ b/src/gromacs/gmxana/gmx_sigeps.cpp
@@ -41,10 +41,10 @@
 
 #include "gromacs/commandline/pargs.h"
 #include "gromacs/commandline/viewit.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/fileio/xvgr.h"
 #include "gromacs/gmxana/gmx_ana.h"
 #include "gromacs/legacyheaders/names.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/utility/arraysize.h"

diff --git a/src/gromacs/gmxana/gmx_tcaf.cpp b/src/gromacs/gmxana/gmx_tcaf.cpp
index a7316eea370bd6f8994c297b99d522db5c73b532..52806340c8377ad35c1ab71fc35f6458d0057276 100644 (file)
--- a/src/gromacs/gmxana/gmx_tcaf.cpp
+++ b/src/gromacs/gmxana/gmx_tcaf.cpp
@@ -47,10 +47,10 @@
 #include "gromacs/fileio/confio.h"
 #include "gromacs/fileio/trx.h"
 #include "gromacs/fileio/trxio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/fileio/xvgr.h"
 #include "gromacs/gmxana/gmx_ana.h"
 #include "gromacs/gmxana/gstat.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/utilities.h"
 #include "gromacs/math/vec.h"

diff --git a/src/gromacs/gmxana/gmx_trjorder.cpp b/src/gromacs/gmxana/gmx_trjorder.cpp
index be60595e4baee14ca0b7274e641f93fd95ee8d45..69d9ce0f4690196611d0617bb5537149249ac79a 100644 (file)
--- a/src/gromacs/gmxana/gmx_trjorder.cpp
+++ b/src/gromacs/gmxana/gmx_trjorder.cpp
@@ -44,9 +44,9 @@
 #include "gromacs/fileio/confio.h"
 #include "gromacs/fileio/trx.h"
 #include "gromacs/fileio/trxio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/fileio/xvgr.h"
 #include "gromacs/gmxana/gmx_ana.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/pbcutil/pbc.h"
 #include "gromacs/pbcutil/rmpbc.h"

diff --git a/src/gromacs/gmxana/gmx_velacc.cpp b/src/gromacs/gmxana/gmx_velacc.cpp
index 4536dfbe76ad3af96eb25ad7c1acc72f7f6a0cb8..5ab71a4bef22ee56a43227a4c718b96634492b58 100644 (file)
--- a/src/gromacs/gmxana/gmx_velacc.cpp
+++ b/src/gromacs/gmxana/gmx_velacc.cpp
@@ -47,10 +47,10 @@
 #include "gromacs/fileio/confio.h"
 #include "gromacs/fileio/trx.h"
 #include "gromacs/fileio/trxio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/fileio/xvgr.h"
 #include "gromacs/gmxana/gmx_ana.h"
 #include "gromacs/gmxana/gstat.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/utilities.h"
 #include "gromacs/math/vec.h"

diff --git a/src/gromacs/gmxana/princ.cpp b/src/gromacs/gmxana/princ.cpp
index a9197c9e858deb289c8a3c40efe7adae1f6a1cda..5522dabe6f18430d3e8064e645322be4b333f2ba 100644 (file)
--- a/src/gromacs/gmxana/princ.cpp
+++ b/src/gromacs/gmxana/princ.cpp
@@ -41,7 +41,7 @@
 
 #include <cmath>
 
-#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/linearalgebra/nrjac.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/topology/topology.h"

diff --git a/src/gromacs/gmxlib/nonbonded/nonbonded.cpp b/src/gromacs/gmxlib/nonbonded/nonbonded.cpp
index 7f1ed638b0718d1bf132d3f2ec7bc2e6e84b01ef..6a4122338e031bc64db84a3a73cd1c78cb68d2b1 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/nonbonded.cpp
+++ b/src/gromacs/gmxlib/nonbonded/nonbonded.cpp
@@ -46,6 +46,7 @@
 
 #include "thread_mpi/threads.h"
 
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/gmxlib/nonbonded/nb_free_energy.h"
 #include "gromacs/gmxlib/nonbonded/nb_generic.h"
 #include "gromacs/gmxlib/nonbonded/nb_generic_adress.h"
@@ -53,7 +54,6 @@
 #include "gromacs/gmxlib/nonbonded/nb_kernel.h"
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/nrnb.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/types/forcerec.h"
 #include "gromacs/legacyheaders/types/mdatom.h"
 #include "gromacs/legacyheaders/types/nblist.h"

diff --git a/src/gromacs/gmxpreprocess/genconf.cpp b/src/gromacs/gmxpreprocess/genconf.cpp
index f352335aa8633b39851ebd3be15d56a8a1551555..c2fe60dc22613103c23a28ba32e8e21512c8285d 100644 (file)
--- a/src/gromacs/gmxpreprocess/genconf.cpp
+++ b/src/gromacs/gmxpreprocess/genconf.cpp
@@ -41,9 +41,9 @@
 #include "gromacs/commandline/pargs.h"
 #include "gromacs/fileio/confio.h"
 #include "gromacs/fileio/trxio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/gmxlib/readinp.h"
 #include "gromacs/legacyheaders/names.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/math/3dtransforms.h"
 #include "gromacs/math/utilities.h"
 #include "gromacs/math/vec.h"

diff --git a/src/gromacs/gmxpreprocess/gpp_atomtype.cpp b/src/gromacs/gmxpreprocess/gpp_atomtype.cpp
index f16e315171f1118ba691721155de48e1784efac0..ef3935e7b0123898b893cca09f0b8d11fc1feb9d 100644 (file)
--- a/src/gromacs/gmxpreprocess/gpp_atomtype.cpp
+++ b/src/gromacs/gmxpreprocess/gpp_atomtype.cpp
@@ -43,10 +43,10 @@
 #include <climits>
 #include <cmath>
 
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/gmxpreprocess/notset.h"
 #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/topology/topology.h"

diff --git a/src/gromacs/gmxpreprocess/grompp.cpp b/src/gromacs/gmxpreprocess/grompp.cpp
index f8897d857b07979f51150dad833e817f17be2c17..41741a09ee88854901c2f9ad6ae8d7d688401937 100644 (file)
--- a/src/gromacs/gmxpreprocess/grompp.cpp
+++ b/src/gromacs/gmxpreprocess/grompp.cpp
@@ -54,6 +54,7 @@
 #include "gromacs/fileio/tpxio.h"
 #include "gromacs/fileio/trx.h"
 #include "gromacs/fileio/trxio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/gmxlib/calcgrid.h"
 #include "gromacs/gmxlib/splitter.h"
 #include "gromacs/gmxlib/warninp.h"
@@ -71,7 +72,6 @@
 #include "gromacs/imd/imd.h"
 #include "gromacs/legacyheaders/genborn.h"
 #include "gromacs/legacyheaders/names.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/types/ifunc.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/calc_verletbuf.h"

diff --git a/src/gromacs/gmxpreprocess/nm2type.cpp b/src/gromacs/gmxpreprocess/nm2type.cpp
index 314b4c3e6da82ec2a1fcff236be5de718fbf6515..91f6fa6c538a02ca680e0bc49920b0cd96312698 100644 (file)
--- a/src/gromacs/gmxpreprocess/nm2type.cpp
+++ b/src/gromacs/gmxpreprocess/nm2type.cpp
@@ -44,6 +44,7 @@
 #include <algorithm>
 
 #include "gromacs/fileio/confio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/gmxlib/readinp.h"
 #include "gromacs/gmxpreprocess/fflibutil.h"
 #include "gromacs/gmxpreprocess/gpp_atomtype.h"
@@ -52,7 +53,6 @@
 #include "gromacs/gmxpreprocess/pdb2top.h"
 #include "gromacs/gmxpreprocess/toppush.h"
 #include "gromacs/legacyheaders/names.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/math/utilities.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/utility/cstringutil.h"

diff --git a/src/gromacs/gmxpreprocess/readrot.cpp b/src/gromacs/gmxpreprocess/readrot.cpp
index f663e953037c5ebb2fd3af115dfd852a2ad5e840..ba5c0a70519802e6def2044f858121a608712bcc 100644 (file)
--- a/src/gromacs/gmxpreprocess/readrot.cpp
+++ b/src/gromacs/gmxpreprocess/readrot.cpp
@@ -37,9 +37,10 @@
 #include "gmxpre.h"
 
 #include "gromacs/fileio/trrio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/gmxpreprocess/readir.h"
 #include "gromacs/legacyheaders/names.h"
-#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/types/inputrec.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/utility/cstringutil.h"
 #include "gromacs/utility/fatalerror.h"

diff --git a/src/gromacs/gmxpreprocess/topio.cpp b/src/gromacs/gmxpreprocess/topio.cpp
index ded139e545d8113f7230075f065b2e53da96d970..ea071604569a24e34c948e38ae4f71aa768998ee 100644 (file)
--- a/src/gromacs/gmxpreprocess/topio.cpp
+++ b/src/gromacs/gmxpreprocess/topio.cpp
@@ -49,6 +49,7 @@
 #include <sys/types.h>
 
 #include "gromacs/fileio/gmxfio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/gmxlib/warninp.h"
 #include "gromacs/gmxpreprocess/gmxcpp.h"
 #include "gromacs/gmxpreprocess/gpp_bond_atomtype.h"
@@ -61,8 +62,8 @@
 #include "gromacs/gmxpreprocess/vsite_parm.h"
 #include "gromacs/legacyheaders/genborn.h"
 #include "gromacs/legacyheaders/names.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/types/ifunc.h"
+#include "gromacs/legacyheaders/types/inputrec.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/utilities.h"
 #include "gromacs/topology/block.h"

diff --git a/src/gromacs/gmxpreprocess/x2top.cpp b/src/gromacs/gmxpreprocess/x2top.cpp
index b6cfcb343bf03b591eafdd37679ba6b729be9530..5897c704668313a2858314c516834ad438add98c 100644 (file)
--- a/src/gromacs/gmxpreprocess/x2top.cpp
+++ b/src/gromacs/gmxpreprocess/x2top.cpp
@@ -44,6 +44,7 @@
 #include "gromacs/fileio/confio.h"
 #include "gromacs/fileio/copyrite.h"
 #include "gromacs/fileio/gmxfio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/gmxlib/readinp.h"
 #include "gromacs/gmxpreprocess/gen_ad.h"
 #include "gromacs/gmxpreprocess/gpp_nextnb.h"
@@ -53,7 +54,6 @@
 #include "gromacs/gmxpreprocess/pdb2top.h"
 #include "gromacs/gmxpreprocess/toppush.h"
 #include "gromacs/legacyheaders/names.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/listed-forces/bonded.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/utilities.h"

diff --git a/src/gromacs/mdlib/constr.cpp b/src/gromacs/mdlib/constr.cpp
index 9194b1002eef92277fe4ac91162279d92332ecb5..3c9ed94461305c0ca3468eb2ef654b9cd8ee852e 100644 (file)
--- a/src/gromacs/mdlib/constr.cpp
+++ b/src/gromacs/mdlib/constr.cpp
@@ -51,11 +51,11 @@
 #include "gromacs/fileio/copyrite.h"
 #include "gromacs/fileio/gmxfio.h"
 #include "gromacs/fileio/pdbio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/gmxlib/gmx_omp_nthreads.h"
 #include "gromacs/gmxlib/splitter.h"
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/nrnb.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/types/commrec.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/mdrun.h"

diff --git a/src/gromacs/mdlib/coupling.cpp b/src/gromacs/mdlib/coupling.cpp
index 94ba1ebbffaea2a00955c34e1a673e83860175a8..a60f6d74af58daa3b3052b3b2ed52639cba7c743 100644 (file)
--- a/src/gromacs/mdlib/coupling.cpp
+++ b/src/gromacs/mdlib/coupling.cpp
@@ -40,10 +40,10 @@
 
 #include <algorithm>
 
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/gmxlib/gmx_omp_nthreads.h"
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/nrnb.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/types/commrec.h"
 #include "gromacs/legacyheaders/types/energy.h"
 #include "gromacs/legacyheaders/types/group.h"

diff --git a/src/gromacs/mdlib/expanded.cpp b/src/gromacs/mdlib/expanded.cpp
index 890e5cbea71cfaea7b09d043ad9272c0f28a8b71..44a800151c129c2390a2a99d2b763789771566b2 100644 (file)
--- a/src/gromacs/mdlib/expanded.cpp
+++ b/src/gromacs/mdlib/expanded.cpp
@@ -43,6 +43,7 @@
 #include "gromacs/domdec/domdec.h"
 #include "gromacs/fileio/confio.h"
 #include "gromacs/fileio/gmxfio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/fileio/xtcio.h"
 #include "gromacs/gmxlib/chargegroup.h"
 #include "gromacs/gmxlib/disre.h"
@@ -50,7 +51,6 @@
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/network.h"
 #include "gromacs/legacyheaders/nrnb.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/calcmu.h"

diff --git a/src/gromacs/mdlib/force.cpp b/src/gromacs/mdlib/force.cpp
index d6f22423e41b6831e615dce3eaa94703f42382f3..b22f721ef76a6915e7c45977f4b8d0721e9de371 100644 (file)
--- a/src/gromacs/mdlib/force.cpp
+++ b/src/gromacs/mdlib/force.cpp
@@ -48,13 +48,13 @@
 #include "gromacs/ewald/ewald.h"
 #include "gromacs/ewald/long-range-correction.h"
 #include "gromacs/ewald/pme.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/gmxlib/gmx_omp_nthreads.h"
 #include "gromacs/legacyheaders/genborn.h"
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/network.h"
 #include "gromacs/legacyheaders/nonbonded.h"
 #include "gromacs/legacyheaders/nrnb.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/types/commrec.h"
 #include "gromacs/listed-forces/listed-forces.h"
 #include "gromacs/math/vec.h"

diff --git a/src/gromacs/mdlib/forcerec.cpp b/src/gromacs/mdlib/forcerec.cpp
index d37ed42e2874b2387b2be428f20fd26f6188dd5c..2fc5560e3779871d64302fe65b8d1cfadd7b6202 100644 (file)
--- a/src/gromacs/mdlib/forcerec.cpp
+++ b/src/gromacs/mdlib/forcerec.cpp
@@ -52,6 +52,7 @@
 #include "gromacs/ewald/ewald.h"
 #include "gromacs/fileio/copyrite.h"
 #include "gromacs/fileio/trx.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/gmxlib/gmx_omp_nthreads.h"
 #include "gromacs/gmxlib/md_logging.h"
 #include "gromacs/gmxlib/gpu_utils/gpu_utils.h"
@@ -59,7 +60,6 @@
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/network.h"
 #include "gromacs/legacyheaders/nonbonded.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/types/commrec.h"
 #include "gromacs/legacyheaders/types/fcdata.h"
 #include "gromacs/legacyheaders/types/group.h"

diff --git a/src/gromacs/mdlib/minimize.cpp b/src/gromacs/mdlib/minimize.cpp
index e7e087f375856dd84064239ad244070199e134aa..bbbab8304cd8c16078d101fc51eac7725110b880 100644 (file)
--- a/src/gromacs/mdlib/minimize.cpp
+++ b/src/gromacs/mdlib/minimize.cpp
@@ -58,13 +58,13 @@
 #include "gromacs/ewald/pme.h"
 #include "gromacs/fileio/confio.h"
 #include "gromacs/fileio/mtxio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/gmxlib/gmx_omp_nthreads.h"
 #include "gromacs/gmxlib/md_logging.h"
 #include "gromacs/imd/imd.h"
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/network.h"
 #include "gromacs/legacyheaders/nrnb.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/types/commrec.h"
 #include "gromacs/legacyheaders/types/inputrec.h"
 #include "gromacs/linearalgebra/sparsematrix.h"

diff --git a/src/gromacs/mdlib/ns.cpp b/src/gromacs/mdlib/ns.cpp
index 931d48e079684fcf6a3f600721547ed38568fa2d..fa74124d5169ed4578f87c6ffcfa7cc524857ad7 100644 (file)
--- a/src/gromacs/mdlib/ns.cpp
+++ b/src/gromacs/mdlib/ns.cpp
@@ -47,11 +47,11 @@
 #include <algorithm>
 
 #include "gromacs/domdec/domdec.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/network.h"
 #include "gromacs/legacyheaders/nonbonded.h"
 #include "gromacs/legacyheaders/nrnb.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/types/commrec.h"
 #include "gromacs/legacyheaders/types/group.h"
 #include "gromacs/legacyheaders/types/nrnb.h"

diff --git a/src/gromacs/mdlib/qm_gamess.cpp b/src/gromacs/mdlib/qm_gamess.cpp
index 4b8da0bb08ab7daf64a30231ff701b15386b4845..f49e90591f2ed3483bd2bc329d18374ed846d759 100644 (file)
--- a/src/gromacs/mdlib/qm_gamess.cpp
+++ b/src/gromacs/mdlib/qm_gamess.cpp
@@ -46,10 +46,10 @@
 #include <string.h>
 
 #include "gromacs/fileio/confio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/network.h"
 #include "gromacs/legacyheaders/nrnb.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/types/commrec.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"

diff --git a/src/gromacs/mdlib/qm_gaussian.cpp b/src/gromacs/mdlib/qm_gaussian.cpp
index 1e6869e1b7a2a91b721be1ffaee62fe4042da0e9..b4ff2b7046142a77ef2d89cfb1b74ea2fb60adce 100644 (file)
--- a/src/gromacs/mdlib/qm_gaussian.cpp
+++ b/src/gromacs/mdlib/qm_gaussian.cpp
@@ -46,10 +46,10 @@
 #include <string.h>
 
 #include "gromacs/fileio/confio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/network.h"
 #include "gromacs/legacyheaders/nrnb.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/force.h"

diff --git a/src/gromacs/mdlib/qm_mopac.cpp b/src/gromacs/mdlib/qm_mopac.cpp
index 66b20ab2ab1ece379c2f461c15327b1c7d7c527b..8a3754cc350462f1d9af607bc30a51503abbbe19 100644 (file)
--- a/src/gromacs/mdlib/qm_mopac.cpp
+++ b/src/gromacs/mdlib/qm_mopac.cpp
@@ -46,10 +46,10 @@
 #include <string.h>
 
 #include "gromacs/fileio/confio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/network.h"
 #include "gromacs/legacyheaders/nrnb.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/force.h"

diff --git a/src/gromacs/mdlib/qm_orca.cpp b/src/gromacs/mdlib/qm_orca.cpp
index 0bbfb4eebc89f3d184c1052ca62166d1817a2d51..89bc5cfa3b29afa081dd44e1f99a5175698fde25 100644 (file)
--- a/src/gromacs/mdlib/qm_orca.cpp
+++ b/src/gromacs/mdlib/qm_orca.cpp
@@ -42,10 +42,10 @@
 #include <string.h>
 
 #include "gromacs/fileio/confio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/network.h"
 #include "gromacs/legacyheaders/nrnb.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/force.h"

diff --git a/src/gromacs/mdlib/qmmm.cpp b/src/gromacs/mdlib/qmmm.cpp
index 6f8bfe70d29306454944498e947248a12057b3c4..e4e1791498d795cfd97fd391dcd445a58f7852dc 100644 (file)
--- a/src/gromacs/mdlib/qmmm.cpp
+++ b/src/gromacs/mdlib/qmmm.cpp
@@ -50,10 +50,10 @@
 #include <algorithm>
 
 #include "gromacs/fileio/confio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/network.h"
 #include "gromacs/legacyheaders/nrnb.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/types/commrec.h"
 #include "gromacs/legacyheaders/types/mdatom.h"
 #include "gromacs/math/units.h"

diff --git a/src/gromacs/mdlib/shakef.cpp b/src/gromacs/mdlib/shakef.cpp
index 25779e578bc3970cf9340c54ad261213211c3619..3a5cae5777b36a6fae4f59014c5462603a845116 100644 (file)
--- a/src/gromacs/mdlib/shakef.cpp
+++ b/src/gromacs/mdlib/shakef.cpp
@@ -38,8 +38,8 @@
 
 #include <math.h>
 
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/legacyheaders/nrnb.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/constr.h"
 #include "gromacs/utility/smalloc.h"

diff --git a/src/gromacs/mdlib/shellfc.cpp b/src/gromacs/mdlib/shellfc.cpp
index 5801b703d42b31efab40db53ff69230bdc386592..f5de26bb8e68297b2015f9f755d262038f459ee2 100644 (file)
--- a/src/gromacs/mdlib/shellfc.cpp
+++ b/src/gromacs/mdlib/shellfc.cpp
@@ -44,10 +44,10 @@
 #include <algorithm>
 
 #include "gromacs/domdec/domdec.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/gmxlib/chargegroup.h"
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/network.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/types/commrec.h"
 #include "gromacs/math/units.h"
 #include "gromacs/math/vec.h"

diff --git a/src/gromacs/mdlib/sim_util.cpp b/src/gromacs/mdlib/sim_util.cpp
index e6375445ce7f6f8a1687905db8e3a534f1a49af4..e2818113dae3c0536c54ad4f4e74e532b5ae5569 100644 (file)
--- a/src/gromacs/mdlib/sim_util.cpp
+++ b/src/gromacs/mdlib/sim_util.cpp
@@ -51,6 +51,7 @@
 #include "gromacs/essentialdynamics/edsam.h"
 #include "gromacs/ewald/pme.h"
 #include "gromacs/fileio/copyrite.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/gmxlib/chargegroup.h"
 #include "gromacs/gmxlib/disre.h"
 #include "gromacs/gmxlib/gmx_omp_nthreads.h"
@@ -63,7 +64,6 @@
 #include "gromacs/legacyheaders/network.h"
 #include "gromacs/legacyheaders/nonbonded.h"
 #include "gromacs/legacyheaders/nrnb.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/types/commrec.h"
 #include "gromacs/listed-forces/bonded.h"
 #include "gromacs/math/units.h"

diff --git a/src/gromacs/mdlib/stat.cpp b/src/gromacs/mdlib/stat.cpp
index dad73e4f818fb935e4c4a4624247ed46e952e07e..3237779026862ec1cddda2eafa04beb91af51eb1 100644 (file)
--- a/src/gromacs/mdlib/stat.cpp
+++ b/src/gromacs/mdlib/stat.cpp
@@ -41,10 +41,10 @@
 
 #include "gromacs/domdec/domdec.h"
 #include "gromacs/fileio/checkpoint.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/fileio/xtcio.h"
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/network.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/types/commrec.h"
 #include "gromacs/legacyheaders/types/group.h"
 #include "gromacs/math/utilities.h"

diff --git a/src/gromacs/mdlib/tpi.cpp b/src/gromacs/mdlib/tpi.cpp
index 9c87678d2b05adf7d4a432dd0e06306f0860af31..42ba75b3f62be350e3d2cf1a3d7262feb3e514c8 100644 (file)
--- a/src/gromacs/mdlib/tpi.cpp
+++ b/src/gromacs/mdlib/tpi.cpp
@@ -57,13 +57,13 @@
 #include "gromacs/fileio/confio.h"
 #include "gromacs/fileio/trx.h"
 #include "gromacs/fileio/trxio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/fileio/xvgr.h"
 #include "gromacs/gmxlib/chargegroup.h"
 #include "gromacs/gmxlib/conformation-utilities.h"
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/network.h"
 #include "gromacs/legacyheaders/nrnb.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/types/commrec.h"
 #include "gromacs/legacyheaders/types/group.h"
 #include "gromacs/math/units.h"

diff --git a/src/gromacs/mdlib/update.cpp b/src/gromacs/mdlib/update.cpp
index 4aadb6a08b7d41c967db598f12183c660f336bde..e607ce389a875b00449e0808d8fda9a95e7883cb 100644 (file)
--- a/src/gromacs/mdlib/update.cpp
+++ b/src/gromacs/mdlib/update.cpp
@@ -44,12 +44,12 @@
 #include <algorithm>
 
 #include "gromacs/fileio/confio.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/gmxlib/disre.h"
 #include "gromacs/gmxlib/gmx_omp_nthreads.h"
 #include "gromacs/gmxlib/orires.h"
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/nrnb.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/types/commrec.h"
 #include "gromacs/legacyheaders/types/group.h"
 #include "gromacs/math/units.h"

diff --git a/src/gromacs/mdlib/vcm.cpp b/src/gromacs/mdlib/vcm.cpp
index 8d9a2372aca0da27ccf79b7307e2ae15085691e0..26e90fcd930d9a93f29479e7a8671a3ae49cf218 100644 (file)
--- a/src/gromacs/mdlib/vcm.cpp
+++ b/src/gromacs/mdlib/vcm.cpp
@@ -39,9 +39,9 @@
 
 #include "vcm.h"
 
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/network.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/pbcutil/pbc.h"
 #include "gromacs/utility/fatalerror.h"

diff --git a/src/gromacs/pbcutil/pbc.cpp b/src/gromacs/pbcutil/pbc.cpp
index 2124986a2d0b9ba9555285d62bf68f4a7e6a9b9c..4337a95a8a680472f90c72ab8f400b81503c46bd 100644 (file)
--- a/src/gromacs/pbcutil/pbc.cpp
+++ b/src/gromacs/pbcutil/pbc.cpp
@@ -49,8 +49,8 @@
 
 #include <algorithm>
 
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/gmxlib/gmx_omp_nthreads.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/types/commrec.h"
 #include "gromacs/legacyheaders/types/inputrec.h"
 #include "gromacs/math/utilities.h"

diff --git a/src/gromacs/pulling/pull_rotation.cpp b/src/gromacs/pulling/pull_rotation.cpp
index 826103594d3a42b34dddcb6fcf0c096a0e065ce2..4aa2e0c5c5b558597bb9df5c73ecc01b81a477a3 100644 (file)
--- a/src/gromacs/pulling/pull_rotation.cpp
+++ b/src/gromacs/pulling/pull_rotation.cpp
@@ -52,11 +52,8 @@
 #include "gromacs/fileio/xvgr.h"
 #include "gromacs/legacyheaders/gmx_ga2la.h"
 #include "gromacs/legacyheaders/names.h"
-#include "gromacs/legacyheaders/network.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/legacyheaders/types/inputrec.h"
 #include "gromacs/linearalgebra/nrjac.h"
-#include "gromacs/math/utilities.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/groupcoord.h"
 #include "gromacs/mdlib/mdrun.h"
@@ -66,7 +63,6 @@
 #include "gromacs/timing/wallcycle.h"
 #include "gromacs/topology/mtop_util.h"
 #include "gromacs/utility/fatalerror.h"
-#include "gromacs/utility/futil.h"
 #include "gromacs/utility/qsort_threadsafe.h"
 #include "gromacs/utility/smalloc.h"
 

diff --git a/src/gromacs/tools/check.cpp b/src/gromacs/tools/check.cpp
index e48062bf1968dd765a807c459b9047850df6b8fa..3b951d0afe71dffa21bbc7f3170e6934a99873ed 100644 (file)
--- a/src/gromacs/tools/check.cpp
+++ b/src/gromacs/tools/check.cpp
@@ -47,9 +47,9 @@
 #include "gromacs/fileio/tpxio.h"
 #include "gromacs/fileio/trx.h"
 #include "gromacs/fileio/trxio.h"
+#include "gromacs/fileio/txtdump.h"
 #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"

diff --git a/src/gromacs/tools/compare.cpp b/src/gromacs/tools/compare.cpp
index b447896e104a077f9b9d400d4ce82e0732f49c90..8b01cdcbde4c9989cbadf6e52bb1f238d7318185 100644 (file)
--- a/src/gromacs/tools/compare.cpp
+++ b/src/gromacs/tools/compare.cpp
@@ -48,8 +48,8 @@
 #include "gromacs/fileio/tpxio.h"
 #include "gromacs/fileio/trx.h"
 #include "gromacs/fileio/trxio.h"
+#include "gromacs/fileio/txtdump.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"

diff --git a/src/gromacs/tools/dump.cpp b/src/gromacs/tools/dump.cpp
index 135d1d0aefbb85d9f0a2e40873fd3687a235cc57..32bf87f349afe27b02fb7884cd27e1421d02ab19 100644 (file)
--- a/src/gromacs/tools/dump.cpp
+++ b/src/gromacs/tools/dump.cpp
@@ -53,10 +53,10 @@
 #include "gromacs/fileio/tpxio.h"
 #include "gromacs/fileio/trrio.h"
 #include "gromacs/fileio/trx.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/fileio/xtcio.h"
 #include "gromacs/gmxpreprocess/gmxcpp.h"
 #include "gromacs/legacyheaders/names.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/linearalgebra/sparsematrix.h"
 #include "gromacs/mdtypes/state.h"
 #include "gromacs/topology/mtop_util.h"

diff --git a/src/gromacs/topology/index.cpp b/src/gromacs/topology/index.cpp
index 51b95406a907c3ecf68851bb125553440de88742..e3017779ef20edfef646e371a7f9f42e8cfc1a38 100644 (file)
--- a/src/gromacs/topology/index.cpp
+++ b/src/gromacs/topology/index.cpp
@@ -47,7 +47,7 @@
 
 #include "gromacs/fileio/gmxfio.h"
 #include "gromacs/fileio/strdb.h"
-#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/topology/atoms.h"
 #include "gromacs/topology/block.h"
 #include "gromacs/topology/invblock.h"

diff --git a/src/gromacs/topology/symtab.cpp b/src/gromacs/topology/symtab.cpp
index 07c11cdd42e6af41b8d3b6265d9303cfdbc4c418..8f574c8fd49471f07ce2eee3eca2d89acc8706c4 100644 (file)
--- a/src/gromacs/topology/symtab.cpp
+++ b/src/gromacs/topology/symtab.cpp
@@ -43,7 +43,7 @@
 
 #include <algorithm>
 
-#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/utility/basedefinitions.h"
 #include "gromacs/utility/cstringutil.h"
 #include "gromacs/utility/fatalerror.h"

diff --git a/src/programs/mdrun/runner.cpp b/src/programs/mdrun/runner.cpp
index 6d6b7d40699231f3c9610d5c78ed031fcfd7b313..5ce3c0fa772b727fabe0ed24e5966977d294d754 100644 (file)
--- a/src/programs/mdrun/runner.cpp
+++ b/src/programs/mdrun/runner.cpp
@@ -62,6 +62,7 @@
 #include "gromacs/fileio/oenv.h"
 #include "gromacs/fileio/tpxio.h"
 #include "gromacs/fileio/trx.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/gmxlib/disre.h"
 #include "gromacs/gmxlib/gmx_omp_nthreads.h"
 #include "gromacs/gmxlib/main.h"
@@ -73,7 +74,6 @@
 #include "gromacs/legacyheaders/gmx_detect_hardware.h"
 #include "gromacs/legacyheaders/names.h"
 #include "gromacs/legacyheaders/network.h"
-#include "gromacs/legacyheaders/txtdump.h"
 #include "gromacs/math/calculate-ewald-splitting-coefficient.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/calc_verletbuf.h"

diff --git a/src/programs/view/nmol.cpp b/src/programs/view/nmol.cpp
index 7bb0c1fd60dd1632036ebc007d05a61553b2c5cf..3633b79e34bc2c4c50bd20a07e644cb603d5a253 100644 (file)
--- a/src/programs/view/nmol.cpp
+++ b/src/programs/view/nmol.cpp
@@ -42,7 +42,7 @@
 #include <cstdlib>
 #include <cstring>
 
-#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/fileio/txtdump.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/pbcutil/pbc.h"
 #include "gromacs/utility/fatalerror.h"