* 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 <stdlib.h>
#include "gromacs/utility/smalloc.h"
-#include "macros.h"
-#include "typedefs.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/typedefs.h"
#include "gromacs/fileio/xvgr.h"
-#include "copyrite.h"
+#include "gromacs/legacyheaders/copyrite.h"
#include "gromacs/commandline/pargs.h"
#include "gromacs/math/vec.h"
#include "gromacs/topology/index.h"
#include "gromacs/fileio/tpxio.h"
#include "gromacs/fileio/trxio.h"
#include "cmat.h"
-#include "viewit.h"
+#include "gromacs/legacyheaders/viewit.h"
#include "gmx_ana.h"
#include "gromacs/math/do_fit.h"
};
#define NFILE asize(fnm)
- if (!parse_common_args(&argc, argv, PCA_CAN_TIME | PCA_TIME_UNIT | PCA_CAN_VIEW
- | PCA_BE_NICE, NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, NULL,
+ if (!parse_common_args(&argc, argv, PCA_CAN_TIME | PCA_TIME_UNIT | PCA_CAN_VIEW,
+ NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, NULL,
&oenv))
{
return 0;
bPrev = (prev > 0);
if (bPrev)
{
+ fprintf(stderr, "WARNING: using option -prev with large trajectories will\n"
+ " require a lot of memory and could lead to crashes\n");
prev = abs(prev);
if (freq != 1)
{
if (bSplit && i > 0 &&
fabs(time[bPrev ? freq*i : i]/output_env_get_time_factor(oenv)) < 1e-5)
{
- fprintf(fp, "&\n");
+ fprintf(fp, "%s\n", output_env_get_print_xvgr_codes(oenv) ? "&" : "");
}
fprintf(fp, "%12.7f", time[bPrev ? freq*i : i]);
for (j = 0; (j < nrms); j++)
{
if (bSplit && i > 0 && fabs(time[i]) < 1e-5)
{
- fprintf(fp, "&\n");
+ fprintf(fp, "%s\n", output_env_get_print_xvgr_codes(oenv) ? "&" : "");
}
fprintf(fp, "%12.7f", time[i]);
for (j = 0; (j < nrms); j++)