*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2012,2013, by the GROMACS development team, led by
+ * 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.
* 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 <stdlib.h>
+#include <string.h>
-#include "gromacs/fileio/confio.h"
-#include "copyrite.h"
-#include "gromacs/fileio/futil.h"
-#include "gmx_fatal.h"
-#include "smalloc.h"
-#include "string2.h"
-#include "vec.h"
-#include "gmx_statistics.h"
#include "gromacs/commandline/pargs.h"
-#include "typedefs.h"
-#include "xvgr.h"
-#include "macros.h"
+#include "gromacs/fileio/confio.h"
+#include "gromacs/fileio/xvgr.h"
+#include "gromacs/legacyheaders/copyrite.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/statistics/statistics.h"
+#include "gromacs/utility/cstringutil.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/futil.h"
+#include "gromacs/utility/smalloc.h"
static const char *etitles[] = { "E-docked", "Free Energy" };
init_t_atoms(&(pdbf->atoms), natoms, FALSE);
snew(pdbf->x, natoms);
read_stx_conf(fn, buf, &pdbf->atoms, pdbf->x, NULL, &pdbf->ePBC, pdbf->box);
- fp = ffopen(fn, "r");
+ fp = gmx_ffopen(fn, "r");
do
{
ptr = fgets2(buf, 255, fp);
}
}
while (ptr != NULL);
- ffclose(fp);
+ gmx_ffclose(fp);
return pdbf;
}
{
fprintf(fp, "%12lf\n", bFreeSort ? pdbf[i]->efree : pdbf[i]->edocked);
}
- ffclose(fp);
+ gmx_ffclose(fp);
}
}
return 0;
}
- fp = ffopen(opt2fn("-g", NFILE, fnm), "w");
+ fp = gmx_ffopen(opt2fn("-g", NFILE, fnm), "w");
please_cite(stdout, "Hetenyi2002b");
please_cite(fp, "Hetenyi2002b");
cluster_em_all(fp, npdbf, pdbf, bFree, bRMS, cutoff);
gmx_thanx(fp);
- ffclose(fp);
+ gmx_ffclose(fp);
return 0;
}