* 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 "gromacs/legacyheaders/constr.h"
#include <assert.h>
+#include <stdlib.h>
+#include "gromacs/essentialdynamics/edsam.h"
#include "gromacs/fileio/confio.h"
-#include "types/commrec.h"
-#include "constr.h"
-#include "copyrite.h"
-#include "invblock.h"
-#include "main.h"
-#include "mdrun.h"
-#include "nrnb.h"
-#include "gromacs/utility/smalloc.h"
-#include "vec.h"
-#include "physics.h"
-#include "names.h"
-#include "txtdump.h"
-#include "domdec.h"
-#include "gromacs/fileio/pdbio.h"
-#include "splitter.h"
-#include "mtop_util.h"
#include "gromacs/fileio/gmxfio.h"
-#include "macros.h"
-#include "gmx_omp_nthreads.h"
-#include "gromacs/essentialdynamics/edsam.h"
+#include "gromacs/fileio/pdbio.h"
+#include "gromacs/legacyheaders/copyrite.h"
+#include "gromacs/legacyheaders/domdec.h"
+#include "gromacs/legacyheaders/gmx_omp_nthreads.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/mdrun.h"
+#include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/nrnb.h"
+#include "gromacs/legacyheaders/splitter.h"
+#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/pbcutil/pbc.h"
#include "gromacs/pulling/pull.h"
-
-#include "gmx_fatal.h"
+#include "gromacs/topology/block.h"
+#include "gromacs/topology/invblock.h"
+#include "gromacs/topology/mtop_util.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/smalloc.h"
typedef struct gmx_constr {
int ncon_tot; /* The total number of constraints */
int nblocks; /* The number of SHAKE blocks */
int *sblock; /* The SHAKE blocks */
int sblock_nalloc; /* The allocation size of sblock */
- real *lagr; /* Lagrange multipliers for SHAKE */
+ real *lagr; /* -2 times the Lagrange multipliers for SHAKE */
int lagr_nalloc; /* The allocation size of lagr */
int maxwarn; /* The maximum number of warnings */
int warncount_lincs;
j, constr->nblocks, ncons);
for (i = 0; (i < ncons); i++)
{
- fprintf(stderr, "i: %5d sb[i].blocknr: %5u\n", i, sb[i].blocknr);
+ fprintf(stderr, "i: %5d sb[i].blocknr: %5d\n", i, sb[i].blocknr);
}
for (j = 0; (j <= constr->nblocks); j++)
{