def plotmaxKE_everystep(self, maxlabel, x_variable_name_list,
y_variable_name_list):
cd.dumptofile(self.fromtraceorall).dump_custom_max(maxlabel)
debug_fig_max_path = dp.debug_fig_path + 'max_' + maxlabel + '/'
os.makedirs(debug_fig_max_path, exist_ok=True)
df = pd.read_hdf(dp.put_maxlabel_on_file(maxlabel, dp.f_custom))
df_step = cs.extract_dataframe(df, self.step1, self.step2)
def redefine_variable_name(variable_name_list):
if variable_name_list == 'all':
new_variable_name_list = df_step.columns.values.tolist()
else:
new_variable_name_list = variable_name_list
return new_variable_name_list
new_x_variable_name_list = redefine_variable_name(x_variable_name_list)
new_y_variable_name_list = redefine_variable_name(y_variable_name_list)
for x_label in new_x_variable_name_list:
x_array = df_step[x_label].values
for y_label in new_y_variable_name_list:
y_array = df_step[y_label].values
figclass = lammp_figure_max(self.step1, self.step2, x_label,
y_label, maxlabel)
figclass.create_and_save(debug_fig_max_path, x_array, y_array)
plt.close('all')
print("finish plot max")
def __init__(self, step1, step2, fromtraceorall):
super().__init__()
self.step1 = step1
self.step2 = step2
self.fromtraceorall = fromtraceorall
print("plot step from {step1} to {step2}".format(step1=step1,
step2=step2))
cd.dumptofile(fromtraceorall).dump_custom()
def __init__(self, step1, step2, id_i, fromtraceorall):
super().__init__()
self.step1 = step1
self.step2 = step2
self.id_i = id_i
self.id_i_list = [id_i]
self.fromtraceorall = fromtraceorall
print("plot step from {step1} to {step2}".format(step1=step1,
step2=step2))
cd.dumptofile(fromtraceorall).dump_custom_select(self.id_i_list)
self.f_read_custom_single = dp.put_id_on_file(self.id_i_list,
dp.f_custom)
#!/usr/bin/env python
import sys
import datapath as dp
import createdata.datatofile as cd
import calculate.checkoutputfile as cco
import plotfigure.plottofile as ppf
# thermo
cd.thermo_hdf5_csv()
traceorall = 'trace'
cd.dumptofile(fromtraceorall=traceorall).dump_custom()
step1 = 0 #23730
step2 = 19943
error_tolerence = 1e-15
method_list = [2] # method 2 has smaller error than method 0, 1
for id_i in range(131689, 131690):
cco.checkoverlap(id_i, step1, step2).checkprint()
cco.checkforce(id_i, 19200, step2, error_tolerence, method_list).checkprint()
"""
cd.dumptofile(traceorall).dump_custom_max("c_KEt_atom")
cd.dumptofile(traceorall).dump_custom_max("z")
cd.dumptofile(traceorall).dump_custom_max("c_KEt_atom")
cco.checkmaxid("c_KEt_atom", step1, step2).checkprint()
cco.checkforce(109753, 20980, 21000, error_tolerence, method_list).checkprint()
# thermo
cd.thermo_hdf5_csv()
step1 = 6300001
step2 = 7200001
# thermo plot
y_variable_name_list = 'all'
x_variable_name_list = ['Step']
ppf.plotfromthermo(step1, step2).plotthermo(x_variable_name_list, y_variable_name_list)
fromtraceorall_input = 'all'
fromtraceorall_input = 'trace'
cd.dumptofile(fromtraceorall=fromtraceorall_input).dump_custom_max("c_KEt_atom")
cco.checkmaxid("c_KEt_atom", step1, step2).checkprint()
y_variable_name_list2 = ['c_KEt_atom','c_KEr_atom','v_KEtr_atom','id',]
y_variables = [
'fx',
'fy',
'fz',
'x',
'y',
'z',
'vx',
'vy',
'vz',