# -*-shell-script-*-
# Si nano-indentation 2d simulation

#*******************************************
# Definition of procedures
#*******************************************
proc initmd { } { MD++ {
setnolog
setoverwrite
dirname = runs/si-indent-relax

# LJ parameters
#C12 = 0.1  C6 = 0.04  initLJ  writeall = 1
C12 = 0.1  C6 = 0  initLJ  writeall = 1

conj_ftol = 2e-6 conj_itmax = 1000 conj_fevalmax = 1000 conj_fixbox = 1

output_fmt = "curstep Tinst EPOT HELMP tipforce(0) tipforce(1) tipforce(2)"
} }

proc markconfig { } { MD++ {    
#-----------------------------------------------
# Mark the tip
input = [ 1  -10 10 0    10 -10 10 ] fixatoms_by_position input = 0 setfixedatomsgroup freeallatoms
input = [ 1  -10 10 0.35 10 -10 10 ] fixatoms_by_position input = 4 setfixedatomsgroup freeallatoms

#-----------------------------------------------
# Mark the substrate
input = [ 1  -10 10 -10  0    -10 10 ] fixatoms_by_position input = 1 setfixedatomsgroup freeallatoms
input = [ 1  -10 10 -10 -0.48 -10 10 ] fixatoms_by_position input = 2 setfixedatomsgroup freeallatoms

#-----------------------------------------------
# fix atoms
input = [ 1  -10 10  0.35  10 -10 10 ] fixatoms_by_position 
input = [ 1  -10 10 -10 -0.48 -10 10 ] fixatoms_by_position
} }
#end of proc initmd

#-------------------------------------------------------------
proc openwindow { } { MD++ {
# Plot Configuration
#
atomradius = 0.67 bondradius = 0.3 bondlength = 2 #2.8285 #for Si
atomcolor = orange bondcolor = red backgroundcolor = gray70 fixatomcolor = yellow
plotfreq = 10  rotateangles = [ 0 0 0 1.25 ]
color00 = "orange"  color01 = "purple" color02 = "green"
color03 = "magenta" color04 = "cyan"   color05 = "purple"
color06 = "gray80"  color07 = "white"
plot_color_windows = [ 2
                          -4.3 -4.0  0  #color00 = orange
                          -4.0  10   1  #color01 = purple
                       1                #draw fixed atoms   
                     ]
plot_atom_info = 1
openwin  alloccolors rotate saverot eval plot
} }
#end of proc openwindow

#--------------------------------------------
proc exitmd { } { MD++ quit }
#end of proc exitmd

#--------------------------------------------
# for diagnosis purposes
proc printfile {fname} { puts [read [open $fname r]] }

proc index3 { ID coord } {
    set ind.x 1; set ind.y 2; set ind.z 3
    expr { $ID * 3 + [set ind.$coord] - 1 }
}

proc MD++_GetVector { name ID coord } {
    MD++_Get $name [index3 $ID $coord]
}

proc MD++_PrintVar { name {unit \?} {fmt %11.4e} } {
    puts "$name\t= [format $fmt [MD++_Get  $name]] (in $unit)"
}

proc MD++_PrintMatrix { name {unit \?} {fmt %11.4e} } {
    puts "$name\t= [format $fmt [MD++_Get $name 0]] [format $fmt [MD++_Get $name 1]] [format $fmt [MD++_Get $name 2]]  (in $unit)"
    puts      "\t  [format $fmt [MD++_Get $name 3]] [format $fmt [MD++_Get $name 4]] [format $fmt [MD++_Get $name 5]]"
    puts      "\t  [format $fmt [MD++_Get $name 6]] [format $fmt [MD++_Get $name 7]] [format $fmt [MD++_Get $name 8]]"
}

proc MD++_PrintArray { name {unit \?} {i0 0} {i1 5} {fmt %11.4e} } {
    for {set ID $i0} {$ID < $i1} {incr ID 1} {
        puts "$name\($ID\)= [format $fmt [MD++_Get  $name $ID]] [expr {$ID==$i0?"(in $unit)":" "}]"
    }
}

proc MD++_PrintVectorArray { name {unit \}?} {i0 0} {i1 0} {fmt %11.4e} } {
    for {set ID $i0} {$ID < $i1} {incr ID 1} {
        puts "$name\($ID\)= ([format $fmt [MD++_GetVector $name $ID x]]\
                           [format $fmt [MD++_GetVector $name $ID y]]\
                           [format $fmt [MD++_GetVector $name $ID z]])\
                           [expr {$ID==$i0?"(in $unit)":" "}]"
    }
}
# end of diagnosis procs

    



#*******************************************
# Main program starts here
#*******************************************
initmd

MD++ incnfile = "../si-indent-compare/h.relaxed.cn" readcn

openwindow

set datafile "tipforce.dat"
set fileID [open $datafile w ]
set d 0

for {set x 1} {$x <= 20} {incr x} {
    MD++ { input = [ 2  0 -0.1 0  0 4 ] movegroup }
    set d [expr $d + 0.1]
    MD++ conj_fevalmax = 1000          relax     
    MD++ finalcnfile = relax.$x.cn writecn
    puts         "x = $x d = $d EPOT = [ MD++_Get EPOT ] tipforce = ([ MD++_Get tipforce(0) ] [ MD++_Get tipforce(1) ] [ MD++_Get tipforce(2) ]) g2res = [MD++_Get conj_g2res]"
    puts $fileID "$x $d [ MD++_Get EPOT ] [ MD++_Get tipforce(0) ] [ MD++_Get tipforce(1) ] [ MD++_Get tipforce(2) ] [MD++_Get conj_g2res]"
    flush $fileID
}

for {set x 21} {$x <= 40} {incr x} {
    MD++ { input = [ 2  0  0.1 0  0 4 ] movegroup }
    set d [expr $d - 0.1]
    MD++ conj_fevalmax = 1000          relax     
    MD++ finalcnfile = relax.$x.cn writecn
    puts         "x = $x d = $d EPOT = [ MD++_Get EPOT ] tipforce = ([ MD++_Get tipforce(0) ] [ MD++_Get tipforce(1) ] [ MD++_Get tipforce(2) ]) g2res = [MD++_Get conj_g2res]"
    puts $fileID "$x $d [ MD++_Get EPOT ] [ MD++_Get tipforce(0) ] [ MD++_Get tipforce(1) ] [ MD++_Get tipforce(2) ] [MD++_Get conj_g2res]"
    flush $fileID
}

close $fileID



exitmd
