Remove unnecessary extensions in t_filenm defaults

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

diff --git a/src/gromacs/gmxana/gmx_enemat.c b/src/gromacs/gmxana/gmx_enemat.c
index e29cd37cb9e4e29f0d3e1915c5b1f0b51962dace..bae15a8ae00c89d21593a43d1c3f53683ccde442 100644 (file)
--- a/src/gromacs/gmxana/gmx_enemat.c
+++ b/src/gromacs/gmxana/gmx_enemat.c
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013, by the GROMACS development team, led by
+ * Copyright (c) 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.
@@ -34,26 +34,25 @@
  * 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 <string.h>
 #include <math.h>
 
-#include "string2.h"
-#include "typedefs.h"
-#include "gmx_fatal.h"
-#include "vec.h"
-#include "smalloc.h"
+#include "gromacs/utility/cstringutil.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/utility/smalloc.h"
 #include "gromacs/fileio/enxio.h"
 #include "gromacs/commandline/pargs.h"
-#include "names.h"
-#include "macros.h"
-#include "xvgr.h"
+#include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/fileio/xvgr.h"
 #include "gstat.h"
-#include "physics.h"
+#include "gromacs/math/units.h"
 #include "gromacs/fileio/matio.h"
-#include "strdb.h"
+#include "gromacs/fileio/strdb.h"
 #include "gmx_ana.h"
 #include "gromacs/fileio/trxio.h"
 
@@ -173,14 +172,14 @@ int gmx_enemat(int argc, char *argv[])
 
     t_filenm       fnm[] = {
         { efEDR, "-f", NULL, ffOPTRD },
-        { efDAT, "-groups", "groups.dat", ffREAD },
-        { efDAT, "-eref",   "eref.dat", ffOPTRD },
-        { efXPM, "-emat",   "emat", ffWRITE },
+        { efDAT, "-groups", "groups", ffREAD },
+        { efDAT, "-eref",   "eref",   ffOPTRD },
+        { efXPM, "-emat",   "emat",   ffWRITE },
         { efXVG, "-etot",   "energy", ffWRITE }
     };
 #define NFILE asize(fnm)
 
-    if (!parse_common_args(&argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME | PCA_BE_NICE,
+    if (!parse_common_args(&argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME,
                            NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, NULL, &oenv))
     {
         return 0;
@@ -470,7 +469,7 @@ int gmx_enemat(int argc, char *argv[])
 
                     sprintf(fn, "%s%s", egrp_nm[m], ftp2fn(efXPM, NFILE, fnm));
                     sprintf(label, "%s Interaction Energies", egrp_nm[m]);
-                    out = ffopen(fn, "w");
+                    out = gmx_ffopen(fn, "w");
                     if (emin >= emid)
                     {
                         write_xpm(out, 0, label, "Energy (kJ/mol)",
@@ -492,7 +491,7 @@ int gmx_enemat(int argc, char *argv[])
                                    ngroups, ngroups, groupnr, groupnr, emat[m],
                                    emin, emid, emax, rlo, rmid, rhi, &nlevels);
                     }
-                    ffclose(out);
+                    gmx_ffclose(out);
                 }
             }
         }
@@ -513,39 +512,55 @@ int gmx_enemat(int argc, char *argv[])
                        oenv);
         xvgr_legend(out, 0, NULL, oenv);
         j = 0;
-        for (m = 0; (m < egNR+egSP); m++)
+        if (output_env_get_print_xvgr_codes(oenv))
         {
-            if (egrp_use[m])
+            char str1[STRLEN], str2[STRLEN];
+            if (output_env_get_xvg_format(oenv) == exvgXMGR)
             {
-                fprintf(out, "@ legend string %d \"%s\"\n", j++, egrp_nm[m]);
+                sprintf(str1, "@ legend string ");
+                sprintf(str2, " ");
             }
-        }
-        if (bFree)
-        {
-            fprintf(out, "@ legend string %d \"%s\"\n", j++, "Free");
-        }
-        if (bFree)
-        {
-            fprintf(out, "@ legend string %d \"%s\"\n", j++, "Diff");
-        }
-        fprintf(out, "@TYPE xy\n");
-        fprintf(out, "#%3s", "grp");
-        for (m = 0; (m < egNR+egSP); m++)
-        {
-            if (egrp_use[m])
+            else
             {
-                fprintf(out, " %9s", egrp_nm[m]);
+                sprintf(str1, "@ s");
+                sprintf(str2, " legend ");
             }
+
+            for (m = 0; (m < egNR+egSP); m++)
+            {
+                if (egrp_use[m])
+                {
+                    fprintf(out, "%s%d%s \"%s\"\n", str1, j++, str2, egrp_nm[m]);
+                }
+            }
+            if (bFree)
+            {
+                fprintf(out, "%s%d%s \"%s\"\n", str1, j++, str2, "Free");
+            }
+            if (bFree)
+            {
+                fprintf(out, "%s%d%s \"%s\"\n", str1, j++, str2, "Diff");
+            }
+            fprintf(out, "@TYPE xy\n");
+            fprintf(out, "#%3s", "grp");
+
+            for (m = 0; (m < egNR+egSP); m++)
+            {
+                if (egrp_use[m])
+                {
+                    fprintf(out, " %9s", egrp_nm[m]);
+                }
+            }
+            if (bFree)
+            {
+                fprintf(out, " %9s", "Free");
+            }
+            if (bFree)
+            {
+                fprintf(out, " %9s", "Diff");
+            }
+            fprintf(out, "\n");
         }
-        if (bFree)
-        {
-            fprintf(out, " %9s", "Free");
-        }
-        if (bFree)
-        {
-            fprintf(out, " %9s", "Diff");
-        }
-        fprintf(out, "\n");
         for (i = 0; (i < ngroups); i++)
         {
             fprintf(out, "%3.0f", groupnr[i]);
@@ -566,7 +581,7 @@ int gmx_enemat(int argc, char *argv[])
             }
             fprintf(out, "\n");
         }
-        ffclose(out);
+        gmx_ffclose(out);
     }
     else
     {
@@ -584,7 +599,7 @@ int gmx_enemat(int argc, char *argv[])
       write_matrix(out,ngroups,1,ngroups,groupnr,emat,label,emin,emax,nlevels);
       n++;
     }
-    ffclose(out);
+    gmx_ffclose(out);
  */
     }
     close_enx(in);