lamp_mac/
read_mag.pro
includes main-level programRoutines
Routine details
top prim_to_crist_unitcell
prim_to_crist_unitcell, Aprim, P, at_num, x, y, z, pv, mk
** **********************
** S. ROLS May 2011
** input :
** -------
** pos_atp(3,Np) = coordinates for the Np atom @ primitive cell : pos_atp(0,1)=x coordinate (0) of the second atom (1)
** x,y,z(3*Np,Np)= cartesian coordinates of the polarization vectors (first index = mode, second index = atom)
** P(3,3) = transfer matrix from primitive cell vectors to cristallographic cell
** In mathematical notation, the P matrix is expressed as: Pij=
Parameters
- Aprim
- P
- at_num
- x
- y
- z
- pv
- mk
top atom_split
** ********** ** separate an atom string such that atom=Mn34 gives atom=Mn & num=34
Parameters
- atom
- num
top PCell_To_Inv_Mat
result = PCell_To_Inv_Mat(a0, b0, c0, alpha0, beta0, gamma0)
******* **************** ** ** This function performs the conversion from the six cell parameters a, b, c, alpha, beta and gamma ** to the inverted cell matrix assuming that: ** - a //x ** - b in (x,y) plane ** a, b, c in Angstrom ** Alpha, beta and gamma in degree ** The inverted cell matrix allows to convert from direct coordinates to fractional coordinates.
Parameters
- a0
- b0
- c0
- alpha0
- beta0
- gamma0
top Mat_to_Pcell
result = Mat_to_Pcell(m, unit)
******* ************ ** pcell=Mat_to_Pcell(matrice,unit) -> pcell=[a,b,c,alpha,beta,gamma]
Parameters
- m
- unit
top read_mag
result = read_mag(inst, path, bfil, status, datp, MATsym=MATsym)
******* ******** ** reads atom files comming from different dyn mol applications ** and a lamp workspace "object" for use by MagDraw application ******************* Important Variables: ******************* ** WT 'title' ** W [atomic numbers] ** X,Y,Z atomic coordinates [0->1] ** A,B,C cell size Angst. ** ALPHA,BETA,GAMMA cell angles Deg. ** BND =1 tell to build bounds ** P20 =1 tell to complete molecules outside the cell ** WIDTH fraction of real atom size (default=1.) ** CSV,SPGR,IFO,MK,VMK miscellaneous magnetic,movements properties (xdatcar .G94 .D07 .GOUT .ATM .FST) ** OFFS set to 1 to eliminate first atom index ** PV !
Parameters
- inst
- path
- bfil
- status
- datp
Keywords
- MATsym
File attributes
Modification date: | Tue Oct 1 14:36:01 2013 |
Lines: | 1,284 |