* on the code from g_anaeig. You can reach him as olange@gwdg.de. He
* probably also holds copyright to the following code.
*/
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
+#include <ctype.h>
#include <math.h>
#include <stdlib.h>
-#include <ctype.h>
#include <string.h>
-#include "readinp.h"
+
#include "gromacs/commandline/pargs.h"
-#include "sysstuff.h"
-#include "typedefs.h"
-#include "smalloc.h"
-#include "macros.h"
-#include "gmx_fatal.h"
-#include "vec.h"
-#include "pbc.h"
-#include "gromacs/fileio/futil.h"
-#include "gromacs/fileio/pdbio.h"
#include "gromacs/fileio/confio.h"
+#include "gromacs/fileio/pdbio.h"
#include "gromacs/fileio/tpxio.h"
-#include "gromacs/fileio/matio.h"
-#include "mshift.h"
-#include "xvgr.h"
-#include "do_fit.h"
-#include "rmpbc.h"
-#include "txtdump.h"
-#include "eigio.h"
-#include "index.h"
-#include "string2.h"
+#include "gromacs/fileio/xvgr.h"
+#include "gromacs/gmxana/eigio.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/readinp.h"
+#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/topology/index.h"
+#include "gromacs/utility/cstringutil.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/futil.h"
+#include "gromacs/utility/smalloc.h"
typedef struct
{
"(collective coordinates etc.), at least on the 'protein' side, ED sampling",
"is not very parallel-friendly from an implementation point of view. Because",
"parallel ED requires some extra communication, expect the performance to be",
- "lower as in a free MD simulation, especially on a large number of nodes and/or",
+ "lower as in a free MD simulation, especially on a large number of ranks and/or",
"when the ED group contains a lot of atoms. [PAR]",
"Please also note that if your ED group contains more than a single protein,",
"then the [TT].tpr[tt] file must contain the correct PBC representation of the ED group.",
printf("\n");
}
- EigvecFile = NULL;
EigvecFile = opt2fn("-f", NFILE, fnm);
/*read eigenvectors from eigvec.trr*/