#!/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>...

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=<run_id>

--fci_id=<run_id>

[--like_toulouse |

--like_applencourt |

--ele=<element_name>...]

[--quality_factor=<qf>]

scemama.py get_this_ae --run_atom=<run_id>

(--ae_ref=<ae_value>... | --ae_nr)

[--like_toulouse |

--like_applencourt |

--ele=<element_name>...]

Example of use:

./scemama.py list_geometries

./scemama.py list_elements --geo Experiment

./scemama.py get_xyz --geo Experiment --ele NaCl --ele H3CCl

"""

version = "0.0.1"

import sys

try:

from src.docopt import docopt

from src.SQL_util import cond_sql_or, list_geo, list_ele, dict_raw

from src.SQL_util import get_xyz, get_g09

except:

print "File in misc is corupted. Git reset may cure the disease."

sys.exit(1)

if __name__ == '__main__':

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

if arguments["list_geometries"]:

if arguments["--ele"]:

str_ = cond_sql_or("id_tab.name", arguments["--ele"])

str_ = "AND".join(str_)

else:

str_ = '(1)'

print ", ".join(list_geo(str_))

elif arguments["list_elements"]:

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

str_ = "AND".join(str_)

l = [x for x in list_ele(str_) if "-" not in x and "+" not in x]

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)

if arguments["--save"]:

if arguments["--path"]:

path = arguments["--path"]

else:

path = "_".join([".".join(l_geo), ".".join(l_ele)])

path = "/tmp/" + path + g.ext

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

f.write(str_ + "\n")

print path

else:

print str_

elif arguments["get_multiplicity"]:

ele = arguments["--ele"][0]

try:

m = dict_raw()[ele]["multiplicity"]

except KeyError:

pass

else:

print m

elif arguments["get_target_pt2_max"]:

# ___

# | ._ o _|_

# _|_ | | | |_

#

# Set somme option, get l_ele and the commande used by sql

from src.data_util import get_l_ele, ListEle, get_cmd

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

# O p t i o n #

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

need_all = True

print_children = True

get_children = True

# -#-#-#-#- #

# l _ e l e #

# -#-#-#-#- #

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

l_ele = get_l_ele(arguments)

# Usefull object contain all related stuff to l_ele

a = ListEle(l_ele, get_children, print_children)

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

# F i l t e r #

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

cond_filter_ele, cmd_where = get_cmd(arguments, a, need_all)

# _

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

# | | (_) (_ (/_ _> _> | | | (_|

# _|

# We get and calcul all the info

# aka : e_cal, run_info, f_info, mad, ...

from src.data_util import get_ecal_runinfo_finfo

# -#-#-#- #

# E c a l #

# -#-#-#- #

energy_opt = "var+pt2"

e_cal, run_info, f_info = get_ecal_runinfo_finfo(cmd_where, energy_opt)

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

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

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

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

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

from collections import defaultdict

d_target_pt2 = defaultdict(lambda: 0.)

for ele in e_cal[hf_id].viewkeys() & e_cal[fci_id].viewkeys():

for name_atome, number in f_info[ele].formula:

dump = (e_cal[fci_id][name_atome] - e_cal[hf_id][name_atome])

d_target_pt2[ele] += dump * number

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

# 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 "quality_factor :", quality_factor

for ele, target_pt2 in d_target_pt2.iteritems():

EPT2 = target_pt2 * (1 - quality_factor)

EFCI = e_cal[fci_id][ele]

print ele, EPT2, EFCI-EPT2

elif arguments["get_this_ae"]:

# ___

# | ._ o _|_

# _|_ | | | |_

#

# Set somme option, get l_ele and the commande used by sql

from src.data_util import ListEle, get_cmd, get_l_ele

from src.data_util import get_ecal_runinfo_finfo

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

# F u n c t i o n #

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

l_ele = get_l_ele(arguments)

def get_atome_energy():

return e_cal_atom[int(arguments["--run_atom"])]

def get_ae():

return ae_nr

# _

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

# | | (_) (_ (/_ _> _> | | | (_|

# _|

e_cal_atom = get_atome_energy()

ae = get_ae()

from src.SQL_util import dict_raw

dict_ = dict_raw()

for mol in l_ele:

e_ref = ae[mol]

for atome, number in dict_[mol]["formula"]:

e_ref += e_cal_atom[atome] * number

print mol, e_ref