Gromacs  2020.4
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boxdeformation.cpp File Reference
#include "gmxpre.h"
#include "boxdeformation.h"
#include <memory>
#include "gromacs/gmxlib/network.h"
#include "gromacs/math/invertmatrix.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/utility/exceptions.h"
+ Include dependency graph for boxdeformation.cpp:

Description

Defines the box deformation code.

Todo:
The .mdp specification should have a boolean for this module.
Todo:
grompp should set up fields in the tpr file that carry the information about the original box, then the deform module would can be build alongside the update module, rather than need to be set up before the checkpoint is read.
Author
Berk Hess hess@.nosp@m.kth..nosp@m.se
Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

Functions

std::unique_ptr< BoxDeformation > gmx::prepareBoxDeformation (const matrix &initialBox, t_commrec *cr, const t_inputrec &inputrec)
 Factory function for box deformation module. More...