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# Code that simplifies computing a potential energy surface
# Add pes ability to Task
module Psi
class Task
# Function arguments:
# :num_disps => # (required)
# :report => true or false (default => true)
# :col_labels => array (required, column headings)
# :file => string (optional)
# :format => formatstring (optional) if "csv" saves the file in csv format.
#
# Expects a yield block that runs the single point and returns the information to collect.
#
# Returns the information that was collected
def pes(*args)
# Convert the array to a hash
args_hash = args[0]
format = "normal"
format = args_hash[:format] if args_hash.has_key?(:format)
# Make sure num_disps is provided
if args_hash.has_key?(:num_disps) == false
puts "Error: In function \"pes\", :num_disps required."
exit 1
end
# Check to see if :report is given and if it is true :col_label is required
if args_hash.has_key?(:report) and args_hash[:report] == true
if args_hash.has_key?(:col_labels) == false
puts "Error: In function \"pes\", :col_labels is required if :report => true."
exit 1
end
end
# Create the result array
result = []
# Loop over the displacements
puts "Beginning PES scan..."
Psi::indent_puts
(1..args_hash[:num_disps]).each do |ndisp|
puts "Displacement #{ndisp}"
Psi::indent_puts
result += yield(ndisp)
Psi::unindent_puts
end
Psi::unindent_puts
# Report the results
if args_hash.has_key?(:report) and args_hash[:report] == true
puts "Results from PES scan:"
args_hash[:col_labels].each do |label|
printf(sprintf(" %-14s ", label.to_s))
end
printf "\n"
col_count = (args_hash[:col_labels].length) - 1
row_count = (result.length / args_hash[:col_labels].length) - 1
(0..row_count).each do |row|
(0..col_count).each do |col|
indx = row * (col_count+1) + col
if result[indx].instance_of? Fixnum or result[indx].instance_of? Bignum
printf(sprintf(" %-14d ", result[indx]))
elsif result[indx].instance_of? Float
printf(sprintf(" %-14.9f ", result[indx]))
else
printf(sprintf(" %-14s ", result[indx].to_s))
end
end
printf "\n"
end
end
# Does the user want the data saved to a file?
if args_hash.has_key?(:file)
File.open(args_hash[:file], "w") do |file|
args_hash[:col_labels].each do |label|
if format == "normal"
file.printf(sprintf(" %-14s ", label.to_s))
elsif format == "csv"
file.printf(label.to_s + ",")
end
end
file.printf "\n"
col_count = (args_hash[:col_labels].length) - 1
row_count = (result.length / args_hash[:col_labels].length) - 1
(0..row_count).each do |row|
(0..col_count).each do |col|
indx = row * (col_count+1) + col
if format == "normal"
if result[indx].instance_of? Fixnum or result[indx].instance_of? Bignum
file.printf(sprintf(" %-14d ", result[indx]))
elsif result[indx].instance_of? Float
file.printf(sprintf(" %-14.9f ", result[indx]))
else
file.printf(sprintf(" %-14s ", result[indx].to_s))
end
elsif format == "csv"
file.printf(result[indx].to_s + ",")
end
end
file.printf "\n"
end
end
end
# If the user provided :col_labels, convert result into a more
# manageable form
if args_hash.has_key?(:col_labels)
new_result = {}
# Add empty arrays to the new hash
args_hash[:col_labels].each do |label|
new_result[label] = []
end
# Go through added the data to the appropriate array
col_count = (args_hash[:col_labels].length) - 1
row_count = (result.length / args_hash[:col_labels].length) - 1
(0..row_count).each do |row|
(0..col_count).each do |col|
new_result[args_hash[:col_labels][col]] << result[row * (col_count+1) + col]
end
end
result = new_result
end
return result
end
end
end
# Provide global ability to pes
def pes(*args)
args_hash = args[0]
Psi::global_task.pes(args_hash) do |disp|
yield disp
end
end
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