计算需要的原子对之间的Time-averaged RDF

参考ovito官方网站python中相关部分

# 若使用此文件所需要修改的参数：1.所选择原子的类型以及后续输出文件的原子对. 2.所选择时间平均的dump文件的区段 3.根据是否输出整体更改partial的值

from ovito.io import import_file, export_file
from ovito.modifiers import CoordinationAnalysisModifier, SelectTypeModifier, CommonNeighborAnalysisModifier, \
    TimeAveragingModifier
import numpy

# Load input data.
pipeline = import_file("dump.shear2")

# Print the list of input particle types.
# They are represented by ParticleType objects attached to the 'Particle Type' particle property.
for t in pipeline.compute().particles.particle_types.types:
    print("Type %i: %s" % (t.id, t.name))

###############################################################################################

# 选择原子种类
pipeline.modifiers.append(CommonNeighborAnalysisModifier())
pipeline.modifiers.append(
    SelectTypeModifier(operate_on="particles", property="Particle Type", types={"Type 1", "Type 2"}))

# Calculate partial RDFs:
# 若计算整体的RDF,partial = False
#