Remove unnecessary config.h includes

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

diff --git a/src/gromacs/gmxana/gmx_mk_angndx.c b/src/gromacs/gmxana/gmx_mk_angndx.c
index 13105eabff67e83dd05dcb0d62bc8cc7427800ca..1b1ceeead65bb25587bf68635b3e20fa7e87b10c 100644 (file)
--- a/src/gromacs/gmxana/gmx_mk_angndx.c
+++ b/src/gromacs/gmxana/gmx_mk_angndx.c
@@ -2,12 +2,11 @@
  * This file is part of the GROMACS molecular simulation package.
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
- * Copyright (c) 2012, by the GROMACS development team, led by
- * David van der Spoel, Berk Hess, Erik Lindahl, and including many
- * others, as listed in the AUTHORS file in the top-level source
- * directory and at http://www.gromacs.org.
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
  *
  * GROMACS is free software; you can redistribute it and/or
  * modify it under the terms of the GNU Lesser General Public License
@@ -35,18 +34,16 @@
  * To help us fund GROMACS development, we humbly ask that you cite
  * the research papers on the package. Check out http://www.gromacs.org.
  */
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
 
 #include <math.h>
-#include "typedefs.h"
-#include "smalloc.h"
-#include "statutil.h"
-#include "macros.h"
-#include "string2.h"
-#include "futil.h"
-#include "gmx_fatal.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/utility/smalloc.h"
+#include "gromacs/commandline/pargs.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/utility/futil.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/fileio/trxio.h"
 
 static int calc_ntype(int nft, int *ft, t_idef *idef)
 {
@@ -116,11 +113,23 @@ static void fill_ft_ind(int nft, int *ft, t_idef *idef,
                     case F_RBDIHS:
                         sprintf(buf, "RB-A1=%.2f", idef->iparams[i].rbdihs.rbcA[1]);
                         break;
+                    case  F_RESTRANGLES:
+                        sprintf(buf, "Theta=%.1f_%.2f", idef->iparams[i].harmonic.rA,
+                                idef->iparams[i].harmonic.krA);
+                        break;
+                    case  F_RESTRDIHS:
+                        sprintf(buf, "Theta=%.1f_%.2f", idef->iparams[i].harmonic.rA,
+                                idef->iparams[i].harmonic.krA);
+                        break;
+                    case  F_CBTDIHS:
+                        sprintf(buf, "CBT-A1=%.2f", idef->iparams[i].cbtdihs.cbtcA[1]);
+                        break;
+
                     default:
                         gmx_fatal(FARGS, "Unsupported function type '%s' selected",
                                   interaction_function[ftype].longname);
                 }
-                grpnames[ind] = strdup(buf);
+                grpnames[ind] = gmx_strdup(buf);
                 ind++;
             }
         }
@@ -237,7 +246,7 @@ static int *select_ftype(const char *opt, int *nft, int *mult)
 int gmx_mk_angndx(int argc, char *argv[])
 {
     static const char *desc[] = {
-        "[TT]mk_angndx[tt] makes an index file for calculation of",
+        "[THISMODULE] makes an index file for calculation of",
         "angle distributions etc. It uses a run input file ([TT].tpx[tt]) for the",
         "definitions of the angles, dihedrals etc."
     };
@@ -268,8 +277,11 @@ int gmx_mk_angndx(int argc, char *argv[])
     };
 #define NFILE asize(fnm)
 
-    parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
-                      asize(desc), desc, 0, NULL, &oenv);
+    if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
+                           asize(desc), desc, 0, NULL, &oenv))
+    {
+        return 0;
+    }
 
 
     ft = select_ftype(opt[0], &nft, &mult);
@@ -302,7 +314,7 @@ int gmx_mk_angndx(int argc, char *argv[])
             fprintf(out, "\n");
         }
     }
-    ffclose(out);
+    gmx_ffclose(out);
 
     return 0;
 }