*/
#include "gmxpre.h"
-#include "config.h"
-
#include <ctype.h>
#include <stdlib.h>
#include <string.h>
-#include "gromacs/utility/cstringutil.h"
-#include "gromacs/utility/smalloc.h"
-#include "gromacs/fileio/confio.h"
#include "gromacs/commandline/pargs.h"
-#include "gromacs/pbcutil/pbc.h"
+#include "gromacs/fileio/confio.h"
+#include "gromacs/fileio/tpxio.h"
+#include "gromacs/gmxana/gmx_ana.h"
#include "gromacs/legacyheaders/force.h"
-#include "gromacs/utility/fatalerror.h"
-#include "gromacs/utility/futil.h"
-#include "gromacs/math/utilities.h"
#include "gromacs/legacyheaders/macros.h"
-#include "gromacs/math/vec.h"
-#include "gromacs/fileio/tpxio.h"
#include "gromacs/legacyheaders/mdrun.h"
+#include "gromacs/math/utilities.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/pbcutil/pbc.h"
#include "gromacs/random/random.h"
#include "gromacs/topology/index.h"
-#include "gmx_ana.h"
+#include "gromacs/utility/cstringutil.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/futil.h"
+#include "gromacs/utility/smalloc.h"
static void insert_ion(int nsa, int *nwater,
gmx_bool bSet[], int repl[], atom_id index[],
output_env_t oenv;
gmx_rng_t rng;
t_filenm fnm[] = {
- { efTPX, NULL, NULL, ffREAD },
+ { efTPR, NULL, NULL, ffREAD },
{ efNDX, NULL, NULL, ffOPTRD },
{ efSTO, "-o", NULL, ffWRITE },
{ efTOP, "-p", "topol", ffOPTRW }
}
/* Read atom positions and charges */
- read_tps_conf(ftp2fn(efTPX, NFILE, fnm), title, &top, &ePBC, &x, &v, box, FALSE);
+ read_tps_conf(ftp2fn(efTPR, NFILE, fnm), title, &top, &ePBC, &x, &v, box, FALSE);
atoms = top.atoms;
/* Compute total charge */