#include <cstdio>
#include <memory>
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/basedefinitions.h"
The "Computational Electrophysiology" protocol for ion/water position swapping.
- Author
- Carsten Kutzner ckutz.nosp@m.ne@g.nosp@m.wdg.d.nosp@m.e
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std::unique_ptr< IMDModule > | gmx::createSwapCoordinatesModule () |
| Creates a module for Computational Electrophysiology swapping.
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t_swap * | init_swapcoords (FILE *fplog, const t_inputrec *ir, const char *fn, const gmx_mtop_t &mtop, const t_state *globalState, ObservablesHistory *oh, t_commrec *cr, gmx::LocalAtomSetManager *atomSets, const gmx_output_env_t *oenv, const gmx::MdrunOptions &mdrunOptions, gmx::StartingBehavior startingBehavior) |
| Initialize ion / water position swapping ("Computational Electrophysiology"). More...
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void | finish_swapcoords (t_swap *s) |
| Finalizes ion / water position swapping, if it was active. More...
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gmx_bool | do_swapcoords (t_commrec *cr, int64_t step, double t, const t_inputrec *ir, t_swap *s, gmx_wallcycle *wcycle, rvec x[], matrix box, gmx_bool bVerbose, gmx_bool bRerun) |
| "Computational Electrophysiology" main routine within MD loop. More...
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gmx_bool do_swapcoords |
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t_commrec * |
cr, |
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int64_t |
step, |
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double |
t, |
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const t_inputrec * |
ir, |
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t_swap * |
s, |
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gmx_wallcycle * |
wcycle, |
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rvec |
x[], |
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matrix |
box, |
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gmx_bool |
bVerbose, |
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gmx_bool |
bRerun |
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) |
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"Computational Electrophysiology" main routine within MD loop.
- Parameters
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[in] | cr | Pointer to MPI communication data. |
[in] | step | The number of the MD time step. |
[in] | t | The time. |
[in] | ir | Structure containing MD input parameters |
[in,out] | s | The structure needed for position swapping. |
[in] | wcycle | Count wallcycles of swap routines for diagnostic output. |
[in] | x | Positions of home particles this node owns. |
[in] | box | The simulation box. |
[in] | bVerbose | Should we be quiet or verbose? |
[in] | bRerun | Are we doing a rerun? |
- Returns
- Whether at least one pair of molecules was swapped.
void finish_swapcoords |
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t_swap * |
s | ) |
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Finalizes ion / water position swapping, if it was active.
- Parameters
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[in] | s | Pointer to swap data. |
t_swap* init_swapcoords |
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FILE * |
fplog, |
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const t_inputrec * |
ir, |
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const char * |
fn, |
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const gmx_mtop_t & |
mtop, |
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const t_state * |
globalState, |
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ObservablesHistory * |
oh, |
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t_commrec * |
cr, |
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gmx::LocalAtomSetManager * |
atomSets, |
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const gmx_output_env_t * |
oenv, |
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const gmx::MdrunOptions & |
mdrunOptions, |
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gmx::StartingBehavior |
startingBehavior |
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Initialize ion / water position swapping ("Computational Electrophysiology").
This routine does the memory allocation for various helper arrays, opens the output file, sets up swap data checkpoint writing, etc. and returns it.
- Parameters
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[in] | fplog | General output file, normally md.log. |
[in] | ir | Structure containing MD input parameters, among those also the structure needed for position swapping. |
[in] | fn | Output file name for swap data. |
[in] | mtop | Molecular topology. |
[in] | globalState | The global state, only used on the main rank. |
[in] | oh | Contains struct with swap data that is read from or written to checkpoint. |
[in] | cr | Pointer to MPI communication data. |
[in] | atomSets | Manager tending to swap atom indices. |
[in] | oenv | Needed to open the swap output XVGR file. |
[in] | mdrunOptions | Options for mdrun. |
[in] | startingBehavior | Describes whether this is a restart appending to output files |