pdtt.template

# -*- coding: utf-8 -*-
#!/usr/bin/python

import os, sys
from optparse import OptionParser

#from KPFM_sim.kpfm_sim_tasks import Descend_tip_task
#from KPFM_sim.kpfm_sim_task_db import Task_control_db
#from KPFM_sim.kpfm_sim_result_db import Result_db
from kpfm_sim_tasks import Descend_tip_task, prepare_db_for_task
from kpfm_sim_task_db import Task_control_db
from kpfm_sim_result_db import Result_db

# set this part :

x = -0.1243 + AAA * 1.2495 ; # (B0-B7)/7/2
y = -3.1602 + BBB * 0.7409 ; # (B0-N0)
s = 23.3277
V = 0.0
s_start = 22.076 ## >>> -0.0786-0.0457 = -0.1243 >>> 15.7430-18.9032 =  3.1602 >>> ss_r = 20.5662-13.4145 = 7.1517 >>> ss_v = 23.3277 >>> 2.8+3.1 = 5.9 >>> ss_v-(ss_r-5.9) = 22.076 >>> ss_v-(ss_r-2.8) = 18.976  ##
s_end = 18.976  # tip-apex height is ~ 2.8 and we want to go up to 3.1 -> 2.8+3.1
s_step = 0.1

debug=True

# don't touch the ater part, unless you know what you are doing

#parser = argparse.ArgumentParser(description='plan the task for either tip-descending (AFM) or KPFM')
parser = OptionParser()
parser.add_option('-f', '--files', action ="store", type="string", nargs=3,
                    help='3 files expected <taks_db_file> <result_db_file> <global_res_db_file>')
parser.add_option('-k', '--kpts', action='store_true', default = False,
                    help="if k-points are necesssary for the CP2K calc")
parser.add_option('-n', '--no_wfn', action='store_false', default = True, 
                    help="do not store the wfn or kp file for late recalculations")
(options,args) = parser.parse_args()

if debug:
    print("options:",options)
    print("args:",args)
    #print("options.files",len(options.files))
    print("options.kpts",options.kpts)
    
if options.files == None:
    sys.exit("3 *.db files are expected \n usage: python plan_descend_tip_task.py (optionally -k or --kpts if k-points are necessary; --no_wfn if storage of wfn is not necessary) <task_db_file> <result_db_file> <global_res_db_file>")

task_db_file = options.files[0]
result_db_file = options.files[1]
global_res_db_file = options.files[2]

if debug:
    print("task_df_file",task_db_file)
    print("result_df_file",result_db_file)
    print("global_res_df_file",global_res_db_file)

#print('just a debugging at the moment moving out')
#sys.exit()

#nd = 6# number of digits for rounding -- not needed rounding of x, y, s, V, s_... is in : kpfm_sim_tasks.py
# not working - detach for whatever reason
#if not os.path.isfile(result_db_file):
#    local_results = Result_db(result_db_file)
#    with local_results:
#        local_results.copy_atoms_data(global_res_db_file)


prepare_db_for_task(global_res_db_file, result_db_file, task_db_file)

"""
class Descend_tip_task(Abstract_task):
    def __init__(self, x, y, s, V, s_start, s_end, s_step, result_db_file,
                    global_res_db_file, state = global_const.state_planned, slurm_id = None):
"""

new_task = Descend_tip_task(x, y, s, V, s_start, s_end, s_step, result_db_file, global_res_db_file, kpts=options.kpts, wfn=options.no_wfn)

task_db = Task_control_db(task_db_file)
with task_db:
    task_db.write_task(new_task)