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iFit/genlattice

PURPOSE ^

generates crystal lattice from given parameters

SYNOPSIS ^

function genlattice(obj, varargin)

DESCRIPTION ^

 generates crystal lattice from given parameters

 GENLATTICE(obj, 'option1', value1, 'option2', value2...)

 Input:

 obj       sw class object.

 Options:

 angled    Alpha, beta, gamma angles in degree, dimensions are [1 3].
 angle     Alpha, beta, gamma angles in radian, dimensions are [1 3].
 lat_const a, b, c lattice parameters, dimensions are [1 3].
 sym       Space group index, or space group name (string).

 Alternatively the lattice parameters can be given directly when the sw
 object is created using: sw(inpStr), where struct contains the fields
 with initial parameters, e.g.:
   inpStr.lattice.lat_const = [3 3 4];

 The sym option points to the appropriate line in the symmetry.dat file,
 where every line defines a space group by its generators. The first 230
 lines contains all crystallographic space groups with standard setting
 as it is in the International Tables of Crystallography. Additional lines
 can be added to the symmetry.dat file using the sw_addsym() function.
 Every line in the symmetry.dat file can be referenced by either its line
 index or by its label (string).

 If the sym option is 0, no symmetry will be used. The sw.gencoupling()
 function will determine the equivalent bonds based on bond length.

 Output:

 The obj.lattice field will be changed based on the input, the lattice
 constants stored directly and the optional space group string is
 converted to the integer type index.

 Example:

 ...
 crystal.genlattice('lat_const',[3 3 4],'angled',[90 90 120],'sym','P 6')
 crystal.genlattice('lat_const',[3 3 4],'angled',[90 90 120],'sym',168)

 The two lines are equivalent, both will create hexagonal lattice, with 
 'P 6' space group.

 See also SW, SW_ADDSYM, SW_GENSYM, SW.GENCOUPLING.

CROSS-REFERENCE INFORMATION ^

This function calls: This function is called by:
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