dlaflow

# coding: utf-8
from numpy import *
import math
import time
import urllib
import json

def downloadjson(api):
    time.sleep(1)
    c = urllib.urlopen(api)
    return json.loads(c.read())

def iterator(api):
    dict = downloadjson(api);
    entries = dict["aflowlib_entries"]
    return entries

def returnchild(api, insertion):    # subapi 向中间插入字符串
    pos = api.find("?format=json")
    if pos != -1:
        apichild = api[:pos] + insertion + "/" + api[pos:]
    return apichild

def downloadtofile(api):
    #fwtitle = open("exampleaflow.txt", 'w')      # 写title
    #fwtitle.write('compound\tcomposition\tdensity\t\tvolume_cell\t\t\tbond_length\t\t\tband_gap(eV)\ttype\t\t\tenergy_atom(eV)\tenthalpy_atom\teentropy_atom\tBravais\tlattice\t\t\tspace_group\t\t\tgeometry\n')
    #fwtitle.close()
    entries = iterator(api)
    for i in range(19, len(entries)):
        compound = entries[i]
        apichild = returnchild(api, compound)
        subentries = iterator(apichild)
        for i in range(len(subentries)):
            prototype = subentries[i]
            if prototype.find(":LDAU") == -1 and prototype.find(".proto") == -1 and prototype.find("T0010") == -1:
                apigrandchild = returnchild(apichild, prototype)
                dict = downloadjson(apigrandchild)
                compound = dict["compound"]
                composition = dict["composition"]
                density = dict["density"]
                scintillation_attenuation_length = dict["scintillation_attenuation_length"]
                volume_cell = dict["volume_cell"]
                geometry = dict["geometry"]
                if dict.has_key("Egap_fit") and dict.has_key("Egap_type"):
                    gap = dict["Egap_fit"]
                    type = dict["Egap_type"]
                else: continue
                bond_length = dict["nbondxx"]
                energy_atom = dict["energy_atom"]
                enthalpy_atom = dict["enthalpy_atom"]
                eentropy_atom = dict["eentropy_atom"]
                #enthalpy_formation_atom = dict["enthalpy_formation_atom"]
                #entropic_temperature = dict["entropic_temperature"]
                space_group = dict["sg"].split(",")[2]
                Bravais = dict["Bravais_lattice_relax"]
                lattice = dict["lattice_system_relax"]
                catagory(compound, composition, density, volume_cell, bond_length, gap, type, energy_atom, enthalpy_atom, eentropy_atom, Bravais, lattice, space_group, geometry)

def catagory(compound, composition, density, volume_cell, bond_length, gap, type, energy_atom, enthalpy_atom, eentropy_atom, Bravais, lattice, space_group, geometry):
    fw = open('exampleaflow.txt', 'a')
    fw.write('%s\t%s\t\t%-7s\t\t%-7s\t\t%-40s\t%-7.7s\t\t%-18s\t%-8s\t%-8s\t%s\t\t%s\t%-13s\t\t%s\t%s\n' % (compound, composition, density, volume_cell, bond_length, gap, type, energy_atom, enthalpy_atom, eentropy_atom, Bravais, lattice, space_group, geometry))
    fw.close()