default value of imaginary direction is set to 0, meaning both minus … - #42
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…and plus coordiates are extractred
comchemkit
approved these changes
May 8, 2026
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Pull request overview
Updates the ivcoord command’s default displacement direction so that, by default, both plus and minus imaginary-mode displacements are produced (direction = 0).
Changes:
- Changed the built-in default
ivc_directionfrom1(plus only) to0(both). - Updated the parameter-file validation fallback and the generated parameter template to use
0as the default.
Reviewed changes
Copilot reviewed 2 out of 2 changed files in this pull request and generated 2 comments.
| File | Description |
|---|---|
| src/commands/ivcoord_command.h | Changes the built-in default direction to 0 (both). |
| src/commands/ivcoord_command.cpp | Updates param-file fallback behavior and generated params template to default to 0. |
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| private: | ||
| double ivc_amp = 1.0; ///< Displacement amplitude | ||
| int ivc_direction = 1; ///< +1 = plus, -1 = minus, 0 = both | ||
| int ivc_direction = 0; ///< +1 = plus, -1 = minus, 0 = both |
Comment on lines
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to
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| "Warning: idirection in param file should be -1, 0, or +1; reset to 0"); | ||
| ivc_direction = 0; |
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…and plus coordiates are extractred