Python script for running multiple refinements in GSAS II
Main script
@author: Joel Eugênio Cordeiro Junior
last updated on: 3/1/2020
"""
import os, sys
import shutil
from config import *
sys.path.insert(0, GSPATH)
import GSASIIscriptable as G2sc
# set verbosity level
G2sc.SetPrintLevel('warn')
# ----------------------------------------------
# Create projects
# ----------------------------------------------
# select powder data files
powders = []
for file in os.listdir(INDIR):
if file.lower().endswith(PWDEXT):
powders.append(file)
# sort list of powder files by name
powders.sort()
# select phase files
gsasii_temp_dir = tempfile.gettempdir()
sys.path.insert(0, gsasii_dirname)
project_file = os.path.join(gsasii_temp_dir, "temp.gpx")
from PyQt5.QtCore import Qt, QSettings
GSASII_MODE_ONLINE = 0
GSASII_MODE_EXTERNAL = 1
try:
import GSASIIscriptable as G2sc
G2sc.SetPrintLevel("none")
print("GSAS-II found in ", gsasii_dirname)
except Exception as e:
print("GSAS-II not available")
class GSASIIReflectionData:
def __init__(self, h, k, l, pos, multiplicity, F2):
self.h = int(h)
self.k = int(k)
self.l = int(l)
self.pos = pos
self.multiplicity = int(multiplicity)
self.F2 = F2