import sys pdbfile = sys.argv[1] #pdbfile = "3CH0" #atompairs=open("correlated_atompairs_3CH0_0.35.txt","r") #atompairs = open("3ch0_0_3.9_correlated.txt", "r") atompairs = open(pdbfile+"_atompairs_0.3_2.39-2.8_30.txt","r") atompairs=atompairs.readlines() output=open("visualise_"+pdbfile+"_all_atom_0.3_2.39-2.8_30.pml","w") i=0 for line in atompairs: i+=1 a="obj_"+str(i) line=line.split() first=int(line[0])+1 second=int(line[1].rstrip())+1 output.write("create "+a+", struct and (id "+str(first)+" or id "+str(second)+")\n") output.write("bond ("+a+" and id "+str(first)+"), ("+a+" and id "+str(second)+")\n" ) output.write("show sticks, "+a+"\n") output.write("set stick_radius,0.3,"+a+"\n") output.write("color purple,"+a+"\n") output.write("\n")