Gromacs
2024.4
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#include <cmath>
#include "gromacs/mdtypes/awh_history.h"
#include "gromacs/mdtypes/awh_params.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/gmxassert.h"
#include "biasparams.h"
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.
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(). | |