Difference between revisions of "Matgen toolkit"
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-?, --help print this message | -?, --help print this message | ||
</pre> | </pre> | ||
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| + | ==== Example ==== | ||
| + | <pre> | ||
| + | $ ./bin/rm_mof_solvents -i ./examples/cod/ABAGAO.MOF_subset.cif -o ./examples/result | ||
| + | Parsing the cif file - ABAGAO.MOF_subset.cif | ||
| + | Getting some known resources... | ||
| + | Building base cell... | ||
| + | The number of bonded atom pairs is 80 | ||
| + | Looking for solvent in ABAGAO.MOF_subset.cif | ||
| + | The calculated solvent molecule to be screened is [ H2O<known> ] | ||
| + | The MOF framework is [ C14CuH13N3O4 ] | ||
| + | Exporting result... | ||
| + | Export file ./example/result/ABAGAO_clean.cif successfully! | ||
| + | </pre> | ||
| + | |||
=== Find Space Groups === | === Find Space Groups === | ||
=== In-Cell === | === In-Cell === | ||
Revision as of 13:12, 14 February 2020
Contents
Descriptions
Remove Solvents
Description
The program is a tool to remove solvents from MOF.
Usagen
usage: ./bin/rm_mof_solvents --cif_in=string [options] ... options: -i, --cif_in input MOF cif file (string) -o, --output_path output filepath (string [=]) -f, --force remove solvent molecules anyway -?, --help print this message
Example
$ ./bin/rm_mof_solvents -i ./examples/cod/ABAGAO.MOF_subset.cif -o ./examples/result Parsing the cif file - ABAGAO.MOF_subset.cif Getting some known resources... Building base cell... The number of bonded atom pairs is 80 Looking for solvent in ABAGAO.MOF_subset.cif The calculated solvent molecule to be screened is [ H2O<known> ] The MOF framework is [ C14CuH13N3O4 ] Exporting result... Export file ./example/result/ABAGAO_clean.cif successfully!
