LCPQ/EMSL_Basis_Set_Exchange_Local
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Fix number ele

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This commit is contained in:
Thomas Applencourt 2015-03-25 16:03:57 +01:00
parent b7b1436067
commit 0ef6afb2a6
1 changed files with 10 additions and 9 deletions
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19
src/EMSL_local.py
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@ -63,13 +63,14 @@ def checkSQLite3(db_path):
def cond_sql_or(table_name, l_value, glob=False): def cond_sql_or(table_name, l_value, glob=False):
"""Take a table_name, a list of value and create the sql or combande""" """Take a table_name, a list of value and create the sql 'or' commande
for example : (elt = "Na" OR elt = "Mg"')"""
opr = "GLOB" if glob else "=" opr = "GLOB" if glob else "="
return [" OR ".join(['{} {} "{}"'.format(table_name, l_cmd = ['{} {} "{}"'.format(table_name, opr, val) for val in l_value]
opr,
val) for val in l_value])] return "({0})".format(" OR ".join(l_cmd))
def string_to_nb_mo(str_type): def string_to_nb_mo(str_type):
@ -128,7 +129,7 @@ class EMSL_local(object):
# ~#~#~#~#~#~ # # ~#~#~#~#~#~ #
if basis: if basis:
cmd_filter_basis = " ".join(cond_sql_or("name", basis, glob=True)) cmd_filter_basis = cond_sql_or("name", basis, glob=True)
else: else:
cmd_filter_basis = "(1)" cmd_filter_basis = "(1)"
@ -164,8 +165,8 @@ class EMSL_local(object):
# C r e a t e _ t h e _ c m d # # C r e a t e _ t h e _ c m d #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~ # # ~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
cmd_filter_basis = " ".join(cond_sql_or("basis_id", l_basis_id)) cmd_filter_basis = cond_sql_or("basis_id", l_basis_id)
cmd_filter_ele = " ".join(cond_sql_or("elt", elts)) cmd_filter_ele = cond_sql_or("elt", elts)
column_to_fech = "name, description" column_to_fech = "name, description"
if average_mo_number: if average_mo_number:
@ -263,11 +264,11 @@ class EMSL_local(object):
# F i l t e r # # F i l t e r #
# ~#~#~#~#~#~ # # ~#~#~#~#~#~ #
cmd_filter_ele = " ".join(cond_sql_or("elt", elts)) if elts else "(1)" cmd_filter_ele = cond_sql_or("elt", elts) if elts else "(1)"
self.c.execute('''SELECT DISTINCT data from output_tab self.c.execute('''SELECT DISTINCT data from output_tab
WHERE name="{0}" WHERE name="{0}"
AND {1}'''.format(basis_name, cmd_filter_ele)) AND ({1})'''.format(basis_name, cmd_filter_ele))
# We need to take i[0] because fetchall return a tuple [(value),...] # We need to take i[0] because fetchall return a tuple [(value),...]
l_atom_basis = [i[0].strip() for i in self.c.fetchall()] l_atom_basis = [i[0].strip() for i in self.c.fetchall()]