我对python很新,在我目前的任务中,它看着3D中的粒子。
问题的第一部分要求创建一个程序,将相同的非重叠粒子放在立方晶格中。所以下面的代码只是遍历每个可能的组合,将它放在XYZ文件中。
xyz文件采用以下格式:
1000.000000
comment goes here
H 0.000000 0.000000 0.000000
H 0.000000 0.000000 1.000000
H 0.000000 0.000000 2.000000
H 0.000000 0.000000 3.000000
H 0.000000 0.000000 4.000000
H 0.000000 0.000000 5.000000
H 0.000000 0.000000 6.000000
H 0.000000 0.000000 7.000000
H 0.000000 0.000000 8.000000
我坚持的下一部分要我做同样的事情,但是以随机方式放置它们并限制我拥有的粒子数量。这是我第一部分的代码。
import itertools #will help iterating particles
#we must set the values of diameter and Length
L=10
d=.5
#this is the intial coordinates of the first particle
x,y,z = 0,0,0
counter=0
#The particles will be spread across, the below ensures that there is no overlap of particles
with open("question1.xyz","w") as file:
file.write("\ncomment goes here\n") #add comments into the 2nd line of the xyz file
for x,y,z in itertools.product(range(L),repeat = 3):
file.write('H %f %f %f\n' % (x, y, z))
counter=counter+1
#this will put the number of particles as the first line
with open("question1.xyz") as infile:
with open("q1Output.xyz","w") as outfile:
for i,line in enumerate(infile):
if i==0:
outfile.write('%f\n'%counter)
else:
outfile.write(line)
我感到困惑的是我应该如何随机化我的粒子/坐标并确保没有重叠。
有什么想法吗?提前谢谢!
**编辑:这是我到目前为止所提出的问题,其中一些问题要求改变L并尽量减少运行程序所需的时间 - 不确定是什么
import random
import time
start_time=time.time()
text_file=open("textfile.xyz","w")
text_file.write("512\n")
text_file.write("Comment goes here\n")
L=12.5
d=1
#place particles
for partciles in range(0,512)
proxcheck=1
while proxcheck !=2 #when the particles has been placed, proxcheck will be set=2, and the program will move onto next
x,y,z=random.random()*L,random.random()*L,random.random()*L #random numbers for positions
skipfirsttwolines,proxcheck=0,1;
For line in text_file
skipfirsttwolines=skipfirsttwolines+1;
if skipfirsttwolines>2: #in xyz file we dont look at first two lines
proxcheck=0 #if no overlap particle will be placed
oldvals=line.split(none)
oldx=float(oldvals[1])
oldy=float(oldvals[2])
oldz=float(oldvals[3])
不确定从何处开始,或者我是否应采取这种方法确保不重叠
@大卫:
这是我在想什么,有什么建议吗?
x,y,z=[],[],[]
for j in range(0,512):
x.append(0)
y.append(0)
z.append(0)
xyz_line = '\n{0} {1} {2} {3}'.format('O',x[0],y[0],z[0])
f.write(xyz_line)
答案 0 :(得分:1)
您可以使用代码
创建随机点import random
p = (random.randint(0, L), random.randint(0, L), random.randint(0, L))
但是如果你需要防止两个人在同一个地方,你可以做(将num_points
设置为你想要的点数之后):
points = set()
while len(points) < num_points:
p = (random.randint(0, L), random.randint(0, L), random.randint(0, L))
if p not in points:
points.add(p)
将结果点写入文件:
for p in points:
f.write("%s %s %s\n" % p)