pointstate.h File Reference

#include <cmath>
#include "gromacs/mdtypes/awh-history.h"
#include "gromacs/mdtypes/awh-params.h"
#include "gromacs/utility/gmxassert.h"
#include "biasparams.h"

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Description

Declares and defines the PointState class.

Since nearly all operations on PointState objects occur in loops over (parts of) the grid of an AWH bias, all these methods should be inlined. Only samplePmf() is called only once per step and is thus not inlined.

Author

Viveca Lindahl

Berk Hess hess@.nosp@m.kth..nosp@m.se

Classes
class	gmx::PointState
	The state of a coordinate point. More...

Variables
static constexpr double	gmx::anonymous_namespace{pointstate.h}::c_largeNegativeExponent = -10000.0
	A value that can be passed to exp() with result 0, also with SIMD.
static constexpr double	gmx::anonymous_namespace{pointstate.h}::c_largePositiveExponent = 700.0
	The largest acceptable positive exponent for variables that are passed to exp().