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#!/usr/bin/python3
"""
This source file is part of the Avogadro project.
This source code is released under the New BSD License, (the "License").
"""
import argparse
import json
import sys
# Some globals:
debug = True
def getOptions():
userOptions = {}
userOptions['X Scale'] = {}
userOptions['X Scale']['type'] = 'float'
userOptions['X Scale']['default'] = 1.0
userOptions['X Scale']['precision'] = 3
userOptions['X Scale']['toolTip'] = 'Multiplier for X coordinates'
userOptions['Y Scale'] = {}
userOptions['Y Scale']['type'] = 'float'
userOptions['Y Scale']['default'] = 1.0
userOptions['Y Scale']['precision'] = 3
userOptions['Y Scale']['toolTip'] = 'Multiplier for Y coordinates'
userOptions['Z Scale'] = {}
userOptions['Z Scale']['type'] = 'float'
userOptions['Z Scale']['default'] = 1.0
userOptions['Z Scale']['precision'] = 3
userOptions['Z Scale']['toolTip'] = 'Multiplier for Z coordinates'
opts = {'userOptions': userOptions}
return opts
def scale(opts, mol):
xScale = float(opts['X Scale'])
yScale = float(opts['Y Scale'])
zScale = float(opts['Z Scale'])
coords = mol['atoms']['coords']['3d']
for i in range(0, len(coords), 3):
coords[i] = coords[i] * xScale
coords[i + 1] = coords[i + 1] * yScale
coords[i + 2] = coords[i + 2] * zScale
return mol
def runCommand():
# Read options from stdin
stdinStr = sys.stdin.read()
# Parse the JSON strings
opts = json.loads(stdinStr)
# Prepare the result
result = {}
result['cjson'] = scale(opts, opts['cjson'])
return result
if __name__ == "__main__":
parser = argparse.ArgumentParser('Scale molecular coordinates.')
parser.add_argument('--debug', action='store_true')
parser.add_argument('--print-options', action='store_true')
parser.add_argument('--run-command', action='store_true')
parser.add_argument('--display-name', action='store_true')
parser.add_argument('--menu-path', action='store_true')
parser.add_argument('--lang', nargs='?', default='en')
args = vars(parser.parse_args())
debug = args['debug']
if args['display_name']:
print("Scale Coordinates...")
if args['menu_path']:
print("&Extensions")
if args['print_options']:
print(json.dumps(getOptions()))
elif args['run_command']:
print(json.dumps(runCommand()))
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