A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
You can not select more than 25 topics Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.

61 lines
1.4 KiB

2 years ago
#!/usr/bin/env ruby
require 'matrix'
genfile = ARGV[0]
type = "C"
symbols = []
index = []
coords = []
nat = 0
lat_vector = []
File.open(genfile, "r") do |file|
line = file.gets
arr = line.split
if arr.size > 1
type = arr[1]
end
nat = arr[0].to_i
symbols = file.gets.split
(1..nat).each do |i|
line = file.gets
arr = line.split
index << arr[1].to_i
coords << Vector.elements(arr[2..4].map{|x| x.to_f})
end
if ( type.upcase != "C")
file.gets
(1..3).each do |i|
arr = file.gets.split.map{|x| x.to_f}
lat_vector << Vector.elements(arr)
end
end
end
puts nat
puts
if type.upcase == "C"
(1..nat).each do |i|
puts [symbols[index[i-1]-1], coords[i-1].to_a].to_a.join(" ")
end
elsif type.upcase == "F"
(1..nat).each do |i|
puts [symbols[index[i-1]-1], (coords[i-1][0]*lat_vector[0]+coords[i-1][1]*lat_vector[1]+coords[i-1][2]*lat_vector[2]).to_a.map{|x| "%16.12f"%x}].join(" ")
end
elsif type.upcase == "S"
(1..nat).each do |i|
puts [symbols[index[i-1]-1], coords[i-1].to_a.map{|x| "%16.12f"%x}.join(" ")].to_a.join(" ")
end
end
if ( type.upcase != "C")
puts "TV #{lat_vector[0].to_a.map{|x| "%16.12f"%x}.join(" ")}"
puts "TV #{lat_vector[1].to_a.map{|x| "%16.12f"%x}.join(" ")}"
puts "TV #{lat_vector[2].to_a.map{|x| "%16.12f"%x}.join(" ")}"
end