* 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 <stdio.h>
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/futil.h"
#include "gstat.h"
-#include "macros.h"
+#include "gromacs/legacyheaders/macros.h"
#include "gromacs/math/utilities.h"
#include "gromacs/math/units.h"
-#include "index.h"
+#include "gromacs/topology/index.h"
#include "gromacs/utility/smalloc.h"
#include "gromacs/commandline/pargs.h"
-#include "txtdump.h"
-#include "typedefs.h"
+#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/typedefs.h"
#include "gromacs/math/vec.h"
#include "gromacs/fileio/xvgr.h"
-#include "viewit.h"
-#include "pbc.h"
+#include "gromacs/legacyheaders/viewit.h"
+#include "gromacs/pbcutil/pbc.h"
#include "gmx_ana.h"
#include "gromacs/fileio/trxio.h"
tcafc[kc][i] /= tcafc[kc][0];
fprintf(fp_cub, "%g %g\n", i*dt, tcafc[kc][i]);
}
- fprintf(fp_cub, "&\n");
+ fprintf(fp_cub, "%s\n", output_env_get_print_xvgr_codes(oenv) ? "&" : "");
tcafc[kc][0] = 1.0;
}
}
fp_vk = xvgropen(fn_vk, "Fits", "k (nm\\S-1\\N)",
"\\8h\\4 (10\\S-3\\N kg m\\S-1\\N s\\S-1\\N)", oenv);
- fprintf(fp_vk, "@ s0 symbol 2\n");
- fprintf(fp_vk, "@ s0 symbol color 1\n");
- fprintf(fp_vk, "@ s0 linestyle 0\n");
- if (fn_cub)
+ if (output_env_get_print_xvgr_codes(oenv))
{
- fprintf(fp_vk, "@ s1 symbol 3\n");
- fprintf(fp_vk, "@ s1 symbol color 2\n");
+ fprintf(fp_vk, "@ s0 symbol 2\n");
+ fprintf(fp_vk, "@ s0 symbol color 1\n");
+ fprintf(fp_vk, "@ s0 linestyle 0\n");
+ if (fn_cub)
+ {
+ fprintf(fp_vk, "@ s1 symbol 3\n");
+ fprintf(fp_vk, "@ s1 symbol color 2\n");
+ }
}
fp = xvgropen(fn_tcf, "TCAF Fits", "Time (ps)", "", oenv);
for (k = 0; k < nk; k++)
{
fprintf(fp, "%g %g\n", i*dt, fit_function(effnVAC, fitparms, i*dt));
}
- fprintf(fp, "&\n");
+ fprintf(fp, "%s\n", output_env_get_print_xvgr_codes(oenv) ? "&" : "");
}
gmx_ffclose(fp);
do_view(oenv, fn_tcf, "-nxy");
if (fn_cub)
{
fprintf(stdout, "Averaged over k-vectors:\n");
- fprintf(fp_vk, "&\n");
+ fprintf(fp_vk, "%s\n", output_env_get_print_xvgr_codes(oenv) ? "&" : "");
for (k = 0; k < nkc; k++)
{
tcafc[k][0] = 1.0;
{
fprintf(fp_cub, "%g %g\n", i*dt, fit_function(effnVAC, fitparms, i*dt));
}
- fprintf(fp_cub, "&\n");
+ fprintf(fp_cub, "%s\n", output_env_get_print_xvgr_codes(oenv) ? "&" : "");
}
- fprintf(fp_vk, "&\n");
+ fprintf(fp_vk, "%s\n", output_env_get_print_xvgr_codes(oenv) ? "&" : "");
gmx_ffclose(fp_cub);
do_view(oenv, fn_cub, "-nxy");
}
npargs = asize(pa);
ppa = add_acf_pargs(&npargs, pa);
- 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, npargs, ppa, asize(desc), desc, 0, NULL, &oenv))
{
return 0;