def print_mad_recap(q, order_by=["run_id"]):
"""
Create the table then print the mad
"""
# -#-#-#- #
# I n i t #
# -#-#-#- #
table_body = []
# -#-#-#-#-#- #
# H e a d e r #
# -#-#-#-#-#- #
header_name = L_FIELD + ["mad", "rmsad"]
header_unit = [DEFAULT_CHARACTER] * len(L_FIELD) + ["kcal/mol", "kcal/mol"]
# -#-#-#- #
# B o d y #
# -#-#-#- #
#Now add the real mad
for run_id, l_info in q.d_run_info.iteritems():
try:
mad = q.d_mad[run_id]
rmsad = q.d_rmsad[run_id]
except KeyError:
mad = 0.
rmsad = 0.
line = [getattr(l_info, field) for field in L_FIELD] + [mad, rmsad]
table_body.append(line)
# -#-#-#-#-#- #
# F o r m a t #
# -#-#-#-#-#- #
table_body = order(order_by, header_name, table_body)
table_body = format_table(header_name, table_body)
# -#-#-#-#-#-#-#- #
# B i g Ta b l e #
# -#-#-#-#-#-#-#- #
table_body = [map(str, i) for i in table_body]
table_data = [header_name] + [header_unit] + table_body
table_big = AsciiTable(table_data)
print table_big.table(row_separator=2)
def print_mad_recap(q, order_by=["run_id"]):
"""
Create the table then print the mad
"""
# -#-#-#- #
# I n i t #
# -#-#-#- #
table_body = []
# -#-#-#-#-#- #
# H e a d e r #
# -#-#-#-#-#- #
header_name = L_FIELD + ["mad", "rmsad"]
header_unit = [DEFAULT_CHARACTER] * len(L_FIELD) + ["kcal/mol", "kcal/mol"]
# -#-#-#- #
# B o d y #
# -#-#-#- #
#Now add the real mad
for run_id, l_info in q.d_run_info.iteritems():
try:
mad = q.d_mad[run_id]
rmsad = q.d_rmsad[run_id]
except KeyError:
mad = 0.
rmsad = 0.
line = [getattr(l_info, field) for field in L_FIELD] + [mad, rmsad]
table_body.append(line)
# -#-#-#-#-#- #
# F o r m a t #
# -#-#-#-#-#- #
table_body = order(order_by, header_name, table_body)
table_body = format_table(header_name, table_body)
# -#-#-#-#-#-#-#- #
# B i g Ta b l e #
# -#-#-#-#-#-#-#- #
table_body = [map(str, i) for i in table_body]
table_data = [header_name] + [header_unit] + table_body
table_big = AsciiTable(table_data)
print table_big.table(row_separator=2)
def print_energie_recap(q, order_by=["run_id"], mode=3):
# -#-#-#- #
# I n i t #
# -#-#-#- #
# 1 : only energy
# 2 : only ae
# 3 : all
# -#-#-#-#-#- #
# H e a d e r #
# -#-#-#-#-#- #
header_name = L_FIELD + ["ele"]
header_unit = [DEFAULT_CHARACTER] * (len(L_FIELD) + 1)
# -#- #
# A E #
# -#- #
if mode == 1 or mode == 3:
header_name += "e".split()
header_unit += ["hartree"]
if mode == 2 or mode == 3:
header_name += "ae ae_ref ae_diff".split()
header_unit += ["kcal/mol"] * 3
table_body = []
for run_id in q.l_run_id:
l_info = q.d_run_info[run_id]
line = [getattr(l_info, field) for field in L_FIELD]
if mode in [1, 3]:
d_e = q.d_e[run_id]
if mode in [2, 3]:
d_ae = q.d_ae[run_id]
d_ae_ref = q.d_ae_ref
d_ae_deviation = q.d_ae_deviation[run_id]
for ele in q.l_element:
sentinel = False
line_value = []
if mode in [1, 3]:
if ele in d_e:
line_value.append(d_e[ele])
sentinel = True
else:
line_value.append(None)
if mode in [2, 3]:
if ele in d_ae:
line_value.append(d_ae[ele])
sentinel = True
else:
line_value.append(None)
if ele in d_ae_ref:
line_value.append(d_ae_ref[ele])
else:
line_value.append(None)
if ele in d_ae_deviation:
line_value.append(d_ae_deviation[ele])
else:
line_value.append(None)
if sentinel:
table_body.append(line + [ele] + line_value)
# -#-#-#-#-#- #
# F o r m a t #
# -#-#-#-#-#- #
table_body = order(order_by, header_name, table_body)
table_body = format_table(header_name, table_body)
# -#-#-#-#-#-#-#- #
# B i g Ta b l e #
# -#-#-#-#-#-#-#- #
table_body = [map(str, i) for i in table_body]
table_data = [header_name] + [header_unit] + table_body
mode = config.get("Size", "mode")
table_big = AsciiTable(table_data)
if all([mode == "Auto", not table_big.ok]) or mode == "Small":
table_data_top = []
for i in table_data:
l = i[:len(L_FIELD)]
if l not in table_data_top: table_data_top.append(l)
table_data_botom = [i[0:1] + i[len(L_FIELD):] for i in table_data]
table_big = AsciiTable(table_data_top)
print table_big.table(row_separator=2)
table_big = AsciiTable(table_data_botom)
print table_big.table(row_separator=2)
else:
print table_big.table(row_separator=2)
def show_result(data):
table = AsciiTable(data)
# table.inner_row_border = True
print table.table
def print_energie_recap(q, order_by=["run_id"], mode=3):
# -#-#-#- #
# I n i t #
# -#-#-#- #
# 1 : only energy
# 2 : only ae
# 3 : all
# -#-#-#-#-#- #
# H e a d e r #
# -#-#-#-#-#- #
header_name = L_FIELD + ["ele"]
header_unit = [DEFAULT_CHARACTER] * (len(L_FIELD) + 1)
# -#- #
# A E #
# -#- #
if mode == 1 or mode == 3:
header_name += "e".split()
header_unit += ["hartree"]
if mode == 2 or mode == 3:
header_name += "ae ae_ref ae_diff".split()
header_unit += ["kcal/mol"] * 3
table_body = []
for run_id in q.l_run_id:
l_info = q.d_run_info[run_id]
line = [getattr(l_info, field) for field in L_FIELD]
if mode in [1, 3]:
d_e = q.d_e[run_id]
if mode in [2, 3]:
d_ae = q.d_ae[run_id]
d_ae_ref = q.d_ae_ref
d_ae_deviation = q.d_ae_deviation[run_id]
for ele in q.l_element:
sentinel = False
line_value = []
if mode in [1, 3]:
if ele in d_e:
line_value.append(d_e[ele])
sentinel = True
else:
line_value.append(None)
if mode in [2, 3]:
if ele in d_ae:
line_value.append(d_ae[ele])
sentinel = True
else:
line_value.append(None)
if ele in d_ae_ref:
line_value.append(d_ae_ref[ele])
else:
line_value.append(None)
if ele in d_ae_deviation:
line_value.append(d_ae_deviation[ele])
else:
line_value.append(None)
if sentinel:
table_body.append(line + [ele] + line_value)
# -#-#-#-#-#- #
# F o r m a t #
# -#-#-#-#-#- #
table_body = order(order_by, header_name, table_body)
table_body = format_table(header_name, table_body)
# -#-#-#-#-#-#-#- #
# B i g Ta b l e #
# -#-#-#-#-#-#-#- #
table_body = [map(str, i) for i in table_body]
table_data = [header_name] + [header_unit] + table_body
mode = config.get("Size", "mode")
table_big = AsciiTable(table_data)
if all([mode == "Auto", not table_big.ok]) or mode == "Small":
table_data_top = []
for i in table_data:
l = i[:len(L_FIELD)]
if l not in table_data_top: table_data_top.append(l)
table_data_botom = [i[0:1] + i[len(L_FIELD):] for i in table_data]
table_big = AsciiTable(table_data_top)
print table_big.table(row_separator=2)
table_big = AsciiTable(table_data_botom)
print table_big.table(row_separator=2)
else:
print table_big.table(row_separator=2)
