Merge release-5-0 into master

[alexxy/gromacs.git] / src / gromacs / gmxana / gmx_chi.c

diff --git a/src/gromacs/gmxana/gmx_chi.c b/src/gromacs/gmxana/gmx_chi.c
index 93a5e02c33184d59b039ff088948046023d320b2..652834c4a664ebdde590950101dc9268e1f3ce2c 100644 (file)
--- a/src/gromacs/gmxana/gmx_chi.c
+++ b/src/gromacs/gmxana/gmx_chi.c
@@ -37,27 +37,28 @@
 #ifdef HAVE_CONFIG_H
 #include <config.h>
 #endif
-#include <stdio.h>
+
 #include <math.h>
+#include <stdio.h>
+#include <string.h>
 
 #include "gromacs/fileio/confio.h"
 #include "gromacs/fileio/pdbio.h"
-#include "gmx_fatal.h"
-#include "gromacs/fileio/futil.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/futil.h"
 #include "gstat.h"
 #include "macros.h"
 #include "gromacs/math/utilities.h"
-#include "physics.h"
-#include "index.h"
+#include "gromacs/math/units.h"
+#include "gromacs/topology/residuetypes.h"
 #include "gromacs/utility/smalloc.h"
 #include "gromacs/commandline/pargs.h"
 #include "gromacs/fileio/tpxio.h"
-#include <string.h>
-#include "sysstuff.h"
 #include "txtdump.h"
 #include "typedefs.h"
-#include "vec.h"
-#include "xvgr.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/fileio/xvgr.h"
+#include "viewit.h"
 #include "gromacs/fileio/matio.h"
 #include "gmx_ana.h"
 
@@ -440,7 +441,7 @@ static int reset_em_all(int nlist, t_dlist dlist[], int nf,
     return j;
 }
 
-static void histogramming(FILE *log, int nbin, gmx_residuetype_t rt,
+static void histogramming(FILE *log, int nbin, gmx_residuetype_t *rt,
                           int nf, int maxchi, real **dih,
                           int nlist, t_dlist dlist[],
                           atom_id index[],
@@ -1362,7 +1363,7 @@ int gmx_chi(int argc, char *argv[])
     gmx_bool           bDo_rt, bDo_oh, bDo_ot, bDo_jc;
     real               dt = 0, traj_t_ns;
     output_env_t       oenv;
-    gmx_residuetype_t  rt;
+    gmx_residuetype_t *rt;
 
     atom_id            isize, *index;
     int                ndih, nactdih, nf;