TIMD integration prep.py
From Rizzo_Lab
import math, sys import os.path from math import sqrt #to use the script, choose the right filename prefix ################################################################################################################# ## loops over "fn" of output files . ## fn = file number def read_dvdl_out(filename): dvdl=[];rms_dvdl=[]; file_op = open(filename, 'r'); lines = file_op.readlines(); counter = 0; for line in lines: linesplit = line.split() #split on white space if (counter > 0 and len(linesplit) > 0 ): dvdl.append(float(linesplit[1])); rms_dvdl.append(float(linesplit[2])); counter = counter + 1; file_op.close(); return dvdl,rms_dvdl; ################################################################################################################# def write_dvdl_prep( dvdl,rms_dvdl,file): length = len(dvdl); for i in range(1,length+1): file.write( "%5.3f%9.3f%6.3f" %(i/10.0,dvdl[i-1],rms_dvdl[i-1]) ); file.write( "\n" ); return; ################################################################################################################# def main(): ########calculate sub_dvdl and sub_rms_dvdl for different steps. sub_dvdl=[];sub_rms_dvdl=[]; for i in range(1,4): filename = "no_t4_step"+str(i)+".report"; no_t4_dvdl, no_t4_rms_dvdl=read_dvdl_out(filename); filename = "with_t4_step"+str(i)+".report"; with_t4_dvdl,with_t4_rms_dvdl=read_dvdl_out(filename); for j in range(0,9): sub_dvdl.append( with_t4_dvdl[j]-no_t4_dvdl[j] ); sub_rms_dvdl.append( sqrt( with_t4_rms_dvdl[j]**2 + no_t4_rms_dvdl[j]**2) ); file_integ = "integ_prep_step"+str(i); file = open( file_integ, 'write' ); write_dvdl_prep( sub_dvdl,sub_rms_dvdl,file ); sub_dvdl = []; sub_rms_dvdl = []; file.close() ################################################################################################################# main()