Move read_tps_conf() to confio.h

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

diff --git a/src/gromacs/gmxana/gmx_mdmat.c b/src/gromacs/gmxana/gmx_mdmat.c
index c3e046ab9c64213ac858ef6b3cbbaa8d5e304a0f..8d2ac08527ab1a3d5367d54d667db66d3cfcfd83 100644 (file)
--- a/src/gromacs/gmxana/gmx_mdmat.c
+++ b/src/gromacs/gmxana/gmx_mdmat.c
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015, 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.
@@ -34,29 +34,28 @@
  * 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 <string.h>
 
-#include "macros.h"
-#include "gromacs/math/vec.h"
-#include "typedefs.h"
-#include "gromacs/fileio/filenm.h"
 #include "gromacs/commandline/pargs.h"
-#include "gromacs/utility/futil.h"
-#include "gromacs/utility/fatalerror.h"
-#include "gromacs/utility/smalloc.h"
+#include "gromacs/fileio/confio.h"
+#include "gromacs/fileio/filenm.h"
 #include "gromacs/fileio/matio.h"
-#include "gromacs/fileio/xvgr.h"
-#include "index.h"
-#include "gromacs/fileio/tpxio.h"
 #include "gromacs/fileio/trxio.h"
-#include "rmpbc.h"
-#include "pbc.h"
-#include "gmx_ana.h"
+#include "gromacs/fileio/xvgr.h"
+#include "gromacs/gmxana/gmx_ana.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/pbcutil/pbc.h"
+#include "gromacs/pbcutil/rmpbc.h"
+#include "gromacs/topology/index.h"
+#include "gromacs/utility/cstringutil.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/futil.h"
+#include "gromacs/utility/smalloc.h"
 
 
 #define FARAWAY 10000
@@ -227,7 +226,7 @@ int gmx_mdmat(int argc, char *argv[])
     output_env_t   oenv;
     gmx_rmpbc_t    gpbc = NULL;
 
-    if (!parse_common_args(&argc, argv, PCA_CAN_TIME | PCA_BE_NICE, NFILE, fnm,
+    if (!parse_common_args(&argc, argv, PCA_CAN_TIME, NFILE, fnm,
                            asize(pa), pa, asize(desc), desc, 0, NULL, &oenv))
     {
         return 0;
@@ -367,20 +366,22 @@ int gmx_mdmat(int argc, char *argv[])
 
     if (bCalcN)
     {
+        char **legend;
+
+        snew(legend, 5);
+        for (i = 0; i < 5; i++)
+        {
+            snew(legend[i], STRLEN);
+        }
         tot_nmat(nres, natoms, nframes, totnmat, tot_n, mean_n);
         fp = xvgropen(ftp2fn(efXVG, NFILE, fnm),
                       "Increase in number of contacts", "Residue", "Ratio", oenv);
-        fprintf(fp, "@ legend on\n");
-        fprintf(fp, "@ legend box on\n");
-        fprintf(fp, "@ legend loctype view\n");
-        fprintf(fp, "@ legend 0.75, 0.8\n");
-        fprintf(fp, "@ legend string 0 \"Total/mean\"\n");
-        fprintf(fp, "@ legend string 1 \"Total\"\n");
-        fprintf(fp, "@ legend string 2 \"Mean\"\n");
-        fprintf(fp, "@ legend string 3 \"# atoms\"\n");
-        fprintf(fp, "@ legend string 4 \"Mean/# atoms\"\n");
-        fprintf(fp, "#%3s %8s  %3s  %8s  %3s  %8s\n",
-                "res", "ratio", "tot", "mean", "natm", "mean/atm");
+        sprintf(legend[0], "Total/mean");
+        sprintf(legend[1], "Total");
+        sprintf(legend[2], "Mean");
+        sprintf(legend[3], "# atoms");
+        sprintf(legend[4], "Mean/# atoms");
+        xvgr_legend(fp, 5, (const char**)legend, oenv);
         for (i = 0; (i < nres); i++)
         {
             if (mean_n[i] == 0)
@@ -394,7 +395,7 @@ int gmx_mdmat(int argc, char *argv[])
             fprintf(fp, "%3d  %8.3f  %3d  %8.3f  %3d  %8.3f\n",
                     i+1, ratio, tot_n[i], mean_n[i], natm[i], mean_n[i]/natm[i]);
         }
-        gmx_ffclose(fp);
+        xvgrclose(fp);
     }
 
     return 0;