Update bonds when atoms moved individually #48
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Refreshes bonds in model window when atom coordinates changed in Model:Editing box (same as already done for groups of selected atoms).
Enables reading and writing of structures in xsf format (including animation files)
Fixes bug in file_meta.c when parsing units Replaces deprecated g_pattern_match_string with g_pattern_spec_match_string in file.c Replace QE with Quantum Espresso in file type lists for clarity Correct various spelling/punctuation errors
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Hello, About the PR:
I will review the XCrysDen file reader later with the other PR. Where MYNAME is.. your name 😆 Best, |
ovhpa
reviewed
Sep 10, 2022
src/file_cif.c
Outdated
| @@ -182,7 +182,7 @@ return(0); | |||
| /***************/ | |||
| /* CIF loading */ | |||
| /***************/ | |||
| #define DEBUG_LOAD_CIF 0 | |||
| #define DEBUG_LOAD_CIF 1 | |||
There was a problem hiding this comment.
DEBUG should be OFF by default, I think.
ovhpa
reviewed
Sep 10, 2022
| @@ -399,8 +399,8 @@ struct core_pak *core1, *core2, *core3; | |||
| /* FIXME - this only uses the 1st 3 points, in future - an average for n pts */ | |||
| /* http://www.geocities.com/CollegePark/Campus/1278/JBook/LSQ_Plane.html */ | |||
| /* shouldn't matter when this routine is properly implemented, as we'll go */ | |||
| /* through the atom_list in the usual fashoin & terminate when it is NULL, */ | |||
| /* not when it's data ptr is NULL */ | |||
| /* through the atom_list in the usual fashoin and terminate when it's NULL, */ | |||
Adds a button to "Region" window of "Model editing" dialog to calculate surface dipole of a 2D model and report it in message box
Some OSs use older versions of glib, before g_pattern_spec_match_string replaced g_pattern_match_string (deprecated since v2.70)
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Refreshes bonds in model window when atom coordinates changed in Model:Editing box (same as already done for groups of selected atoms).
Also updates dipole in Model:Content box as soon as changes made.