# -*-shell-script-*-
# MD++ implementation of EAM/MEAM
setnolog
setoverwrite

dirname = {input_directory}/dipole_ref

#-------------------------------------------------------------
# Create Perfect Lattice Configuration
latticestructure = {lattice_structure}

# (A) for W_cea :output of lattice constant results
latticeconst = {lattice_constant}

makecnspec = [
               {x_direction_0}
               {x_direction_1}
               {x_direction_2}
               {length_b01} # x
               {dipole_direction_0}
               {dipole_direction_1}
               {dipole_direction_2}
               {length_b02} # y
               {dislocation_line_direction_0}
               {dislocation_line_direction_1}
               {dislocation_line_direction_2}
               {length_b03} # z
]

makecn finalcnfile = perf.cn writecn

#-------------------------------------------------------------
# Create Dislocation Dipole by using linear elastic solutions
mkdipole = [  3 2               # z(dislocation line), y(dipole direction)
             {bs0} {bs1} {bs2}  # (bx,by,bz)
            -0.01 -0.2499 0.251 # (x0,y0,y1)
             {poisson_ratio}    # poisson ratio
             -10 10 -10 10  1   # number of images, shiftbox
]

# Create dislocation dipole in LAMMPS format
makedipole finalcnfile = dipole_{mult}.lammps writeLAMMPS

#------------------------------------------------------------
# Colors for Central symmetry view
color00 = "red"
color01 = "blue"
color02 = "green"
color03 = "magenta"
color04 = "cyan"
color05 = "purple"
color06 = "gray80"
color07 = "white"

#------------------------------------------------------------
# Plot Configuration
atomradius = 0.67
bondradius = 0.3
bondlength = 0
atomcolor = cyan
highlightcolor = purple
bondcolor = red
backgroundcolor = gray
fixatomcolor = yellow

# atomcolor = lightgrey
# highlightcolor = purple
# bondcolor = darkgrey
# energycolorbar = [ 1 -4.70 -4.50 ]
# highlightcolor = red
# highlightenergy = [ 1 -10.1 ] # EAM(Cu)
# highlightenergy = [ 1 -4.52 ]
# hideatomenergy = [ 1 -10 -10 ]
# plot_select = 2
# plot_highlight = [ 0 0 1 2 3 4 5 6 7 8 9 ]

plotfreq = 10
rotateangles = [ 0 0 0 1.2 ]
win_width = 500
win_height = 500
openwin reversergb alloccolors rotate saverot #refreshnnlist

#-------------------------------------------------------------
# (central symmetry)
NIC = 100
NNM = 100

plot_color_axis = 2
refreshnnlist
NCS = 8
calcentralsymmetry writeall = 1 finalcnfile = topol.cn writecn #quit

plot_color_windows = [ 2
                       0.20  4  0
                       4   20  7
]

plot

#-------------------------------------------------------------
# Conjugate-Gradient relaxation
conj_ftol = 1e-7
conj_fevalmax = 3000
conj_fixbox = 1
conj_dfpred = 1e-4

# Stress tensor for Fleischer cross-slip
stressmul = 0.0

#-------------------------------------------------------------
# Create dislocation dipole in LAMMPS format
relax finalcnfile = relaxed_b01_70_b02_50.lammps calcentralsymmetry writeall = 1 writecn writeLAMMPS # plot