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documented edit/cellmove
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aoterodelaroza committed Jul 23, 2024
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1 change: 1 addition & 0 deletions _critic2/13_syntax.md
Original file line number Diff line number Diff line change
Expand Up @@ -331,6 +331,7 @@ EDIT
DELETE {MOLECULE|MOLECULES} id1.i id2.i ...
DELETE {HYDROGEN|HYDROGENS}
MOVE id.i x.r y.r z.r [BOHR|ANG] [RELATIVE]
CELLMOVE {A|B|C|ALPHA|BETA|GAMMA|V|VOL|VOLUME} r.r [BOHR|ANG] [RELATIVE] [FRACTION]
ENDEDIT
~~~

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20 changes: 16 additions & 4 deletions _critic2/98_manual/13_structure.md
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Expand Up @@ -727,6 +727,7 @@ EDIT
DELETE {MOLECULE|MOLECULES} id1.i id2.i ...
DELETE {HYDROGEN|HYDROGENS}
MOVE id.i x.r y.r z.r [BOHR|ANG] [RELATIVE]
CELLMOVE {A|B|C|ALPHA|BETA|GAMMA|V|VOL|VOLUME} r.r [BOHR|ANG] [RELATIVE] [FRACTION]
ENDEDIT
~~~
Each line in the `EDIT` environment carries out an edit in the
Expand All @@ -742,12 +743,23 @@ structure. The list of possible editing actions includes:

* `DELETE {HYDROGEN|HYDROGENS}`: delete all hydrogens.

* `MOVE id.i x.r y.r z.r [BOHR|ANG] [RELATIVE]`: moves atom with
complete list ID `id.i` to position `x.r y.r z.r`. If the system is
a crystal, the coordinates are fractional; if it is a molecule,
the coordinates are Cartesian (default angstrom, unless changed with
* `MOVE`: moves atom with complete list ID `id.i` to position `x.r y.r
z.r`. If the system is a crystal, the coordinates are fractional; if
it is a molecule, the coordinates are Cartesian (default angstrom,
unless changed with
[UNITS](/critic2/manual/inputoutput/#c2-units)). If `BOHR` or `ANG`,
interpret the coordinates as Cartesian with the corresponding
units. If `RELATIVE`, the coordinates indicate movement relative to
the atom's current position.

* `CELLMOVE`: modify the indicated unit cell parameter (length or
angle in degrees) or the unit cell volume (isotropic scaling). If
`r.r` and no other keyword is given, set the cell parameter to
`r.r`. If BOHR or ANG, use the indicated units (default: BOHR unless
changed with [UNITS](/critic2/manual/inputoutput/#c2-units)). If
modifying the volume, BOHR and ANG indicate the corresponding cubed
units. If RELATIVE is given, add `r.r` to the current value of the
parameter. If FRACTION is given, multiply the current value of the
parameter with `r.r`.


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