Gromacs
2024.4
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#include <gromacs/coordinateio/coordinatefile.h>
Low level method to take care of only file opening and closing.
Public Member Functions | |
TrajectoryFileOpener (const std::string &name, int filetype, const Selection &sel, const gmx_mtop_t *mtop) | |
Constructor, taking all arguments needed to open valid coordinate files of any type. More... | |
~TrajectoryFileOpener () | |
Closes new trajectory file after finishing the writing to it. | |
t_trxstatus * | outputFile () |
Get access to initialized output file object. More... | |
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inline |
Constructor, taking all arguments needed to open valid coordinate files of any type.
[in] | name | Name of the file to create. |
[in] | filetype | Internal filetype to know which kind we are going to have. |
[in] | sel | Reference to selection of atoms to write. Needs to be valid for longer than the lifetime of the object created here. |
[in] | mtop | Topology used to create TNG output. Needs to be valid for longer than the object created here. |
t_trxstatus * gmx::TrajectoryFileOpener::outputFile | ( | ) |
Get access to initialized output file object.
Performs lazy initialization if needed.