* 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 <assert.h>
#include <math.h>
#include <stdlib.h>
#include <string.h>
-#include "gromacs/utility/smalloc.h"
-#include "macros.h"
#include "gromacs/commandline/pargs.h"
-#include "gromacs/math/utilities.h"
-#include "gromacs/utility/futil.h"
-#include "gromacs/topology/index.h"
-#include "typedefs.h"
-#include "gromacs/fileio/xvgr.h"
-#include "viewit.h"
-#include "gstat.h"
+#include "gromacs/fileio/matio.h"
#include "gromacs/fileio/tpxio.h"
#include "gromacs/fileio/trxio.h"
+#include "gromacs/fileio/xvgr.h"
+#include "gromacs/gmxana/gmx_ana.h"
+#include "gromacs/gmxana/gstat.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/viewit.h"
+#include "gromacs/math/utilities.h"
#include "gromacs/math/vec.h"
-#include "gromacs/fileio/matio.h"
-#include "gmx_ana.h"
+#include "gromacs/topology/index.h"
+#include "gromacs/utility/futil.h"
+#include "gromacs/utility/smalloc.h"
int gmx_vanhove(int argc, char *argv[])
FILE *fp;
t_rgb rlo = {1, 1, 1}, rhi = {0, 0, 0};
- 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;
if (orfile)
{
fp = xvgropen(orfile, "Van Hove function", "r (nm)", "G (nm\\S-1\\N)", oenv);
- fprintf(fp, "@ subtitle \"for particles in group %s\"\n", grpname);
+ if (output_env_get_print_xvgr_codes(oenv))
+ {
+ fprintf(fp, "@ subtitle \"for particles in group %s\"\n", grpname);
+ }
snew(legend, nr);
for (fbin = 0; fbin < nr; fbin++)
{
sprintf(buf, "%g ps", (fbin + 1)*fshift*dt);
- legend[fbin] = strdup(buf);
+ legend[fbin] = gmx_strdup(buf);
}
xvgr_legend(fp, nr, (const char**)legend, oenv);
for (i = 0; i < nalloc; i++)
{
sprintf(buf, "Probability of moving less than %g nm", rint);
fp = xvgropen(otfile, buf, "t (ps)", "", oenv);
- fprintf(fp, "@ subtitle \"for particles in group %s\"\n", grpname);
+ if (output_env_get_print_xvgr_codes(oenv))
+ {
+ fprintf(fp, "@ subtitle \"for particles in group %s\"\n", grpname);
+ }
for (f = 0; f <= ftmax; f++)
{
fprintf(fp, "%g %g\n", f*dt, (real)pt[f]/(tcount[f]*isize));