清华大佬耗费三个月吐血整理的几百G的资源，免费分享！....>>>
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 | import mathL1=['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_coordinatedef 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 ddef 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