#!/usr/bin/env python

# -*- coding: utf-8 -*-

"""Welcome to the G2 Api! Grab all the G2 data you're dreaming of.

Usage:

scemama.py (-h | --help)

scemama.py list_geometries [--ele=<element_name>...]

scemama.py list_elements (--geo=<geometry_name>... | --run=<id>...)

scemama.py get_multiplicity --ele=<element_name>...

scemama.py get_xyz --geo=<geometry_name>...

--ele=<element_name>...

[(--save [--path=<path>])]

scemama.py get_g09 --geo=<geometry_name>...

--ele=<element_name>...

[(--save [--path=<path>])]

scemama.py get_target_pt2_max --hf=<id>

--target=<id>

[--quality_factor=<qf>]

Options:

--ref=<id> Speed in knots [default: 1].

--quality_factor=<vqf> QSkdsjkdsfj [default: 0].

Example of use:

./scemama.py list_geometries

./scemama.py list_elements --geo Experiment

./scemama.py get_xyz --geo Experiment --ele FeCl --ele MnCl

"""

version = "0.0.1"

import sys

from lib.docopt import docopt

from src.__init__ import cond_sql_or

from src.__init__ import get_formula

from src.SQL_util import c, c_row

from src.SQL_util import list_geo, list_ele, get_coord

# ______ _ _

# | _ (_) | |

# | | | |_ ___| |_

# | | | | |/ __| __|

# | |/ /| | (__| |_

# |___/ |_|\___|\__|

#

from collections import defaultdict

def get_dict_element():

return d

# ______ _

# | ___| | |

# | |_ ___ _ __ _ __ ___ __ _| |_

# | _/ _ \| '__| '_ ` _ \ / _` | __|

# | || (_) | | | | | | | | (_| | |_

# \_| \___/|_| |_| |_| |_|\__,_|\__|

#

def get_multiplicity(ele):

return d_ele["multiplicity"]

def get_xyz(geo, ele):

return "\n".join(map(str, xyz_file_format))

def get_g09(geo, ele):

return "\n".join(map(str, g09_file_format))

if __name__ == '__main__':

arguments = docopt(__doc__, version='G2 Api ' + version)

if arguments["list_geometries"]:

if arguments["--ele"]:

cond = cond_sql_or("ele_tab.name", arguments["--ele"])

where = "AND".join(cond)

else:

where = '(1)'

r = list_geo(where_cond=where)

assert r, "No geometries for {0} elements".format(arguments["--ele"])

print ", ".join(r)

elif arguments["list_elements"]:

if arguments['--geo']:

cond = cond_sql_or("geo_tab.name", arguments["--geo"])

where = "AND".join(str_)

r = list_ele(where_cond=where)

assert r, "No element for {0} geometries".format(arguments["--geo"])

print ", ".join(r)

elif arguments['--run']:

from src.calc import BigData

q = BigData(d_arguments=arguments)

print ", ".join(q.l_element)

elif arguments["get_multiplicity"]:

l_ele = arguments["--ele"]

l = [str(get_multiplicity(ele)) for ele in l_ele]

print " ".join(l)

elif arguments["get_g09"] or arguments["get_xyz"]:

from collections import namedtuple

get_general = namedtuple('get_general', ['get', 'ext'])

if arguments['get_g09']:

g = get_general(get=get_g09, ext='com')

elif arguments['get_xyz']:

g = get_general(get=get_xyz, ext='xyz')

l_geo = arguments["--geo"]

l_ele = arguments["--ele"]

to_print = []

for ele in l_ele:

for geo in l_geo:

try:

xyz = g.get(geo, ele)

except KeyError:

pass

else:

to_print.append(xyz)

str_ = "\n\n".join(to_print)

import os

if arguments["--save"]:

if arguments["--path"]:

path = arguments["--path"]

else:

name = "{0}.{1}".format("_".join(l_geo+l_ele),g.ext)

path = os.path.join("/tmp/",name)

print path

with open(path, 'w') as f:

f.write(str_ + "\n")

else:

print str_

elif arguments["get_target_pt2_max"]:

hf_id = int(arguments["--hf"])

fci_id = int(arguments["--target"])

arguments["--run"]=[hf_id,fci_id]

from src.calc import BigData

q = BigData(d_arguments=arguments)

from src.__init__ import get_formula

# -#-#-#-#-#-#-#-#-#-#-#- #

# D _ t a r g e t _ p t 2 #

# -#-#-#-#-#-#-#-#-#-#-#- #

from collections import defaultdict

d_target_pt2 = defaultdict(lambda: 0.)

for ele in q.l_element:

try:

for name_atome in get_formula(ele):

dump = (q.d_e[fci_id][name_atome] - q.d_e[hf_id][name_atome])

d_target_pt2[ele] += dump

except KeyError:

pass

# -#-#-#-#-#-#-#-#-#-#-#-#-#- #

# Q u a l i t y _ f a c t o r #

# -#-#-#-#-#-#-#-#-#-#-#-#-#- #

if arguments["--quality_factor"]:

if not 0. <= float(arguments["--quality_factor"]) <= 1.:

print "0. < quality factor < 1. "

sys.exit(1)

else:

quality_factor = float(arguments["--quality_factor"])

else:

quality_factor = 0.

# _

# |_) ._ o ._ _|_

# | | | | | |_

#

print "{0:<7} {1:<8} {2:>15} quality_factor: {3}".format("Ele","Target_PT2","Target_Energie",quality_factor)

str_ = "{0:<7} {1:<8.4f} {2:>17.4f}"

for ele, target_pt2 in d_target_pt2.iteritems():

ept2 = target_pt2 * (1 - quality_factor)

efci = q.d_e[fci_id][ele]

print str_.format(ele, ept2, efci-ept2)