本文整理汇总了Python中diffpy.srreal.pdfcalculator.PDFCalculator.delta2方法的典型用法代码示例。如果您正苦于以下问题：Python PDFCalculator.delta2方法的具体用法？Python PDFCalculator.delta2怎么用？Python PDFCalculator.delta2使用的例子？那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类diffpy.srreal.pdfcalculator.PDFCalculator的用法示例。
在下文中一共展示了PDFCalculator.delta2方法的1个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: PDFCalculator
# 需要导入模块: from diffpy.srreal.pdfcalculator import PDFCalculator [as 别名]
# 或者: from diffpy.srreal.pdfcalculator.PDFCalculator import delta2 [as 别名]
import numpy as np
import pandas as pd
from time import strftime
from pprint import pprint
import matplotlib.pyplot as plt
from diffpy.Structure import loadStructure
from diffpy.Structure import StructureFormatError
from diffpy.srreal.structureadapter import nosymmetry
from diffpy.srreal.pdfcalculator import DebyePDFCalculator
from diffpy.srreal.pdfcalculator import PDFCalculator
from pdf_lib.glbl import pdfCal_cfg, Uiso, delta2
cal = PDFCalculator()
cal.delta2 = delta2
ni = loadStructure('ni.cif')
ni.Uisoequiv = Uiso
nacl = loadStructure('1000041.cif')
nacl.Uisoequiv = Uiso
print("Uiso = {}".format(Uiso))
def qdamp_test(struc, rmax_val, qdamp_array=None):
pdfCal_cfg['rmax'] = rmax_val
N = qdamp_array.size
fig, ax = plt.subplots(N, figsize=(20, 6),
sharex=True, sharey=True)
for _ax, qdamp_val in zip(ax, qdamp_array):
pdfCal_cfg['qdamp'] = qdamp_val
r, g = cal(struc, **pdfCal_cfg)