#include <math.h>
#include <string.h>
-#include "gromacs/fileio/pdbio.h"
+#include "gromacs/commandline/pargs.h"
#include "gromacs/fileio/confio.h"
-#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/fileio/pdbio.h"
#include "gromacs/fileio/strdb.h"
-#include "gromacs/topology/index.h"
-#include "gromacs/legacyheaders/typedefs.h"
-#include "gromacs/gmxlib/conformation-utilities.h"
-#include "gromacs/math/units.h"
#include "gromacs/fileio/tpxio.h"
#include "gromacs/fileio/trxio.h"
-#include "princ.h"
+#include "gromacs/gmxana/gmx_ana.h"
+#include "gromacs/gmxana/princ.h"
+#include "gromacs/gmxlib/conformation-utilities.h"
+#include "gromacs/legacyheaders/macros.h"
#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/typedefs.h"
#include "gromacs/legacyheaders/viewit.h"
-#include "gmx_ana.h"
-
-#include "gromacs/commandline/pargs.h"
+#include "gromacs/math/units.h"
#include "gromacs/math/vec.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/pbcutil/rmpbc.h"
#include "gromacs/topology/atomprop.h"
+#include "gromacs/topology/index.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/smalloc.h"
for (i = 1; (i < 12); i++)
{
fprintf(out,
- "%-6s%5u %-4.4s%3.3s %c%4d%c %8.3f%8.3f%8.3f%6.2f%6.2f\n",
+ "%-6s%5d %-4.4s%3.3s %c%4d%c %8.3f%8.3f%8.3f%6.2f%6.2f\n",
"ATOM ", natoms + 1 + i, "CA", "LEG", space, nres + 1, space,
(xmin + (i * 0.12)) * 10, ymin * 10, zmin * 10, 1.0, bfac_min
+ ((i - 1.0) * (bfac_max - bfac_min) / 10));