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# Handle access to Psi input module
module Psi
class Input
# Mixin the InputGenerator
include InputGenerator
include Executor
# Static function used by all instances of Input
def self.first_time_run
if @input_first_time_run == nil
@input_first_time_run = false
Psi::Commands::INPUT
else
Psi::Commands::INPUTKEEP
end
end
def initialize(task_obj)
# Save which task we are created by
@task = task_obj
# Set the generic command
set_binary_command Input.first_time_run
end
end
# Add input ability to the Task class
class Task
# User can send additional input parameters to the function
def input(*args)
# convert to a hash
args_hash = args[0]
quiet = false
# Create a new input object
input_obj = Psi::Input.new self
# Make sure some label is set
@label = "Default PSIRB label" if @label == nil
# Check to see if the user passed a binary override
if args_hash != nil
if args_hash.has_key?(:binary)
input_obj.set_binary_command(args_hash[:binary])
args_hash.delete(:binary)
end
if args_hash.has_key?(:quiet)
quiet = args_hash[:quiet]
args_hash.delete(:quiet)
end
end
if @basis == nil
puts "Set a basis."
exit 1
end
# Check to see if @basis includes '*', if so wrap in ""
if @basis.kind_of?(Array) == false and @basis.include?("*")
basis_to_use = "\\\"#{@basis}\\\""
else
basis_to_use = @basis
end
# Form the input hash and generate the input file
input_hash = { "label" => "\\\"#{@label.to_str}\\\"", "basis" => basis_to_use, "reference" => reference, "wfn" => wavefunction }
# Handle the geometry
if @zmat != nil and @geometry == nil
input_hash["zmat"] = @zmat
elsif @zmat == nil and geometry != nil
input_hash["geometry"] = @geometry
elsif @zmat == nil and @geometry == nil
puts "Error: Neither geometry nor zmat are set."
exit 1
else
puts "Error: Both geometry and zmat are set. One must be nil."
exit 1
end
# What are the units on the geometry
@units = "angstroms" unless @units != nil
input_hash["units"] = @units
input_hash = input_hash.merge(args_hash) unless args_hash == nil
# Run the input module, sending the input file as keyboard input
puts input_obj.get_binary_command if quiet == false
input_obj.execute(input_hash)
# Ensure label was written
self.label=@label.to_str
# We finished successfully
true
end
end
end
# A generic global input function that call input on the global Task
def input(*args)
args_hash = args[0]
Psi::global_task.input(args_hash)
end
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