Gromacs
2024.3
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#include <memory>
#include "gromacs/math/matrix.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/classhelpers.h"
#include "gromacs/utility/gmxmpi.h"
Declares interface to box deformation code.
Classes | |
class | gmx::ArrayRef< typename > |
STL-like interface to a C array of T (or part of a std container of T). More... | |
Functions | |
std::unique_ptr< BoxDeformation > | gmx::buildBoxDeformation (const Matrix3x3 &initialBox, DDRole ddRole, NumRanks numRanks, MPI_Comm communicator, const t_inputrec &inputrec) |
Factory function for box deformation module. More... | |
void | gmx::setBoxDeformationFlowMatrix (const matrix boxDeformationVelocity, const matrix box, matrix flowMatrix) |
Set a matrix for computing the flow velocity at coordinates. More... | |