Fix bugs in animation loop and arc file writer #51
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Animation loop was returning to frame 1 instead of frame 0, and has now been fixed. The arc writer also gave the wrong Cartesian coordinates for lattices rotated away from gdis's default, so matrix for calculating atom coordinates should be generated from arc's lattice parameters (pbcs).
ovhpa
reviewed
Sep 10, 2022
| @@ -229,154 +231,202 @@ clist = data->cores; | |||
| slist = data->shels; | |||
| end_count=0; | |||
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| /*The energy is stored on the frame 1st line starting from the 65th caracter*/ | |||
| /* energy is stored on the 1st line of frame from 65th charactear */ | |||
ovhpa
reviewed
Sep 10, 2022
| if (is_marvin_label(c_type)) | ||
| { | ||
| if (!marvin_core(c_type)) core_flag = FALSE; | ||
| region = marvin_region(c_type); |
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Indentation problem.
Also, we don't have a C styling policy (that I know of).
So the many changes that only add a space or tab here and there are just making it harder to find what is really changed ;)
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Animation loop was returning to frame 1 instead of frame 0, and has now been fixed.
The arc writer also gave the wrong Cartesian coordinates for lattices rotated away from gdis's default, so matrix for calculating atom coordinates should be generated from arc's lattice parameters (pbcs).