#include <sys/time.h>
#endif
-#include "gromacs/bonded/bonded.h"
#include "gromacs/essentialdynamics/edsam.h"
#include "gromacs/gmxlib/nonbonded/nb_free_energy.h"
#include "gromacs/gmxlib/nonbonded/nb_kernel.h"
#include "gromacs/legacyheaders/typedefs.h"
#include "gromacs/legacyheaders/update.h"
#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/listed-forces/bonded.h"
#include "gromacs/math/units.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdlib/nb_verlet.h"
}
/* We calculate the non-bonded forces, when done on the CPU, here.
- * We do this before calling do_force_lowlevel, as in there bondeds
- * forces are calculated before PME, which does communication.
- * With this order, non-bonded and bonded force calculation imbalance
- * can be balanced out by the domain decomposition load balancing.
+ * We do this before calling do_force_lowlevel, because in that
+ * function, the listed forces are calculated before PME, which
+ * does communication. With this order, non-bonded and listed
+ * force calculation imbalance can be balanced out by the domain
+ * decomposition load balancing.
*/
if (!bUseOrEmulGPU)
update_QMMMrec(cr, fr, x, mdatoms, box, top);
}
- if ((flags & GMX_FORCE_BONDED) && top->idef.il[F_POSRES].nr > 0)
+ if ((flags & GMX_FORCE_LISTED) && top->idef.il[F_POSRES].nr > 0)
{
posres_wrapper(flags, inputrec, nrnb, top, box, x,
enerd, lambda, fr);
}
- if ((flags & GMX_FORCE_BONDED) && top->idef.il[F_FBPOSRES].nr > 0)
+ if ((flags & GMX_FORCE_LISTED) && top->idef.il[F_FBPOSRES].nr > 0)
{
fbposres_wrapper(inputrec, nrnb, top, box, x, enerd, fr);
}
update_QMMMrec(cr, fr, x, mdatoms, box, top);
}
- if ((flags & GMX_FORCE_BONDED) && top->idef.il[F_POSRES].nr > 0)
+ if ((flags & GMX_FORCE_LISTED) && top->idef.il[F_POSRES].nr > 0)
{
posres_wrapper(flags, inputrec, nrnb, top, box, x,
enerd, lambda, fr);
}
- if ((flags & GMX_FORCE_BONDED) && top->idef.il[F_FBPOSRES].nr > 0)
+ if ((flags & GMX_FORCE_LISTED) && top->idef.il[F_FBPOSRES].nr > 0)
{
fbposres_wrapper(inputrec, nrnb, top, box, x, enerd, fr);
}