1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
|
# Handle access to Psi scf module
module Psi
class Clean
# Mixin the InputGenerator
include InputGenerator
include Executor
def initialize(task_obj)
@task = task_obj
# Set the generic command for this class
set_binary_command Psi::Commands::DONE
end
end
# Add psiclean ability to Task
class Task
def clean(*args)
# convert to a hash
args_hash = args[0]
# Create a new scf object
clean_obj = Psi::Clean.new self
# Form the input hash and generate the input file
input_hash = { }
# Merge what we've done with what the user wants
input_hash = input_hash.merge(args_hash) unless args_hash == nil
# Run the psiclean module, sending the input file as keyboard input
puts "cleaning"
clean_obj.execute(input_hash)
# Return true
true
end
def veryclean(*args)
args_hash = args[0]
# Run clean
clean(args_hash)
# Remove files in the local directory that match prefix.[0-9]*
list = Dir[prefix + ".[0-9]*"]
printf "Deleting: "
list.each do |item|
printf item + " "
File.delete(item)
end
puts
true
end
end
end
# Create some global functions
# User can send additional input parameters to the function
def clean(*args)
# convert to a hash
args_hash = args[0]
Psi::global_task.clean(args_hash)
end
def veryclean(*args)
# convert to a hash
args_hash = args[0]
Psi::global_task.veryclean(args_hash)
end
|
