python 用python 写了一个求空间俩点之间的距离的脚本
python">import math
L1=['104','32','249','177']
L2=['191','538','317','795']
L3=['735','346','542','429']
L4=['434','277','659','132']
L5=['866','569','46','763']
def Search_data(store_pdb,List_data):
f_pdb=open(store_pdb,'r')
lines=f_pdb.readlines()
f_pdb.close()
space_coordinate_1=[]
space_coordinate_2=[]
for line in lines:
line_data=line.split()
if List_data[0] in line_data[4:] and 'P' in line_data[2:]:
space_coordinate_1.append(line_data[-5:-2])
continue
elif List_data[1] in line_data[4:] and 'P' in line_data[2:]:
space_coordinate_1.append(line_data[-5:-2])
continue
elif List_data[2] in line_data[4:] and 'P' in line_data[2:]:
space_coordinate_2.append(line_data[-5:-2])
continue
elif List_data[3] in line_data[4:] and 'P' in line_data[2:]:
space_coordinate_2.append(line_data[-5:-2])
continue
space_coordinate=(space_coordinate_1,space_coordinate_2)
return space_coordinate
def Get_distance(store_pdb,List_data):
one_tuple_data=Search_data(store_pdb,List_data)
point_list_one=one_tuple_data[0]
point_list_two=one_tuple_data[1]
x1=(float(point_list_one[0][0])+float(point_list_one[1][0]))/2
y1=(float(point_list_one[0][1])+float(point_list_one[1][1]))/2
z1=(float(point_list_one[0][2])+float(point_list_one[1][2]))/2
x2=(float(point_list_two[0][0])+float(point_list_two[1][0]))/2
y2=(float(point_list_two[0][1])+float(point_list_two[1][1]))/2
z2=(float(point_list_two[0][2])+float(point_list_two[1][2]))/2
d=math.sqrt((x1-x2)**2+(y1-y2)**2+(z1-z2)**2)-20
return d
def distance_files(store_pdb):
L=[L1,L2,L3,L4,L5]
for i in range(0,len(L)):
distance_file=open('distance files %d'%(i+1),'a+')
d=Get_distance(store_pdb,L[i])
distance_file.write(str(d)+'\n')
distance_file.close()
if __name__=="__main__":
distance_files('1.pdb')
其中列表L为源文件中要找的第几行的数据，每一行中都有空间的一个点的坐标，srore_pdb为存放数据的pdb文件，list_data为上面的列表
