scripts:modxyz
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scripts:modxyz [2009/11/27 12:38] prokop created |
scripts:modxyz [2011/02/18 13:13] (current) |
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| ==== usage ==== | ==== usage ==== | ||
| * Copy wf2state to bin directory | * Copy wf2state to bin directory | ||
| - | * run with *wf* file name as parameter, example: | + | * copy particular cel.lvs into same directory as your *.xyz file |
| - | <code> wf2state 006_450.wf1 </code> | + | * run with *.xyz file name as 1st parameter and shift by lattice vectors da, db, dc, example: |
| - | * script generate ''006_450.wf1_state'' file | + | <code> modxyz scan.xyz 0.5 0.5 0.0 </code> |
| + | * script generate ''scan.xyz.s.xyz'' file | ||
| - | ==== wf2state: ==== | + | ==== how it works ==== |
| + | * compute inverse matrix of lattice | ||
| + | * transform geometry by the inverse lattice (make it rectangular) | ||
| + | * shift by da,db,dz in this rectangularized space | ||
| + | * modulo by cel size a,b,c | ||
| + | * transform back by forward lattice matrix | ||
| + | |||
| + | ==== modxyz: ==== | ||
| <code> | <code> | ||
| #! /bin/bash | #! /bin/bash | ||
| Line 12: | Line 20: | ||
| #input="scan-.xyz" | #input="scan-.xyz" | ||
| input=$1 | input=$1 | ||
| - | output=$input.s.xyz" | + | output=$input".s.xyz" |
| da=$2 | da=$2 | ||
scripts/modxyz.1259321881.txt.gz · Last modified: 2011/02/18 13:14 (external edit)
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