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#include <cmath>
#include "gromacs/mdtypes/awh_history.h"
#include "gromacs/mdtypes/awh_params.h"
#include "gromacs/utility/gmxassert.h"
#include "biasparams.h"
+ Include dependency graph for pointstate.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

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