*/
#include "gmxpre.h"
-#include "config.h"
-
#include <math.h>
-#include "gromacs/legacyheaders/typedefs.h"
-#include "gromacs/utility/smalloc.h"
+#include "gromacs/legacyheaders/constr.h"
+#include "gromacs/legacyheaders/nrnb.h"
#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/typedefs.h"
#include "gromacs/math/vec.h"
-#include "gromacs/legacyheaders/nrnb.h"
-#include "gromacs/legacyheaders/constr.h"
+#include "gromacs/utility/smalloc.h"
typedef struct gmx_shakedata
{
if (fplog)
{
fprintf(fplog, "Inner product between old and new vector <= 0.0!\n"
- "constraint #%d atoms %u and %u\n",
+ "constraint #%d atoms %d and %d\n",
error-1, iatom[3*(error-1)+1]+1, iatom[3*(error-1)+2]+1);
}
fprintf(stderr, "Inner product between old and new vector <= 0.0!\n"
- "constraint #%d atoms %u and %u\n",
+ "constraint #%d atoms %d and %d\n",
error-1, iatom[3*(error-1)+1]+1, iatom[3*(error-1)+2]+1);
nit = 0;
}