wphase.py

import os
import math
import run
import re
# weight of phase is define by 
# weight cell : Scale*Unit*ATZ
def get_w_phase(phase=[]):
    pn=len(phase)
    pw=[]
    phase_w=[]
    pi=[]
    for pi in phase:
        pw.append(pi[0]*pi[1]*pi[2])
    pw_sum=0
    for pw_i in pw:
        pw_sum+=pw_i
    for pw_i in pw:
        phase_w.append(pw_i*1.0/pw_sum)
    return phase_w
def get_w_phase_n(phase,n):
    p=get_w_phase(phase)
    w=p[n]
    return w
def get_volume(path,n):
    outfile=open(path)
    context=outfile.read()
    obj=re.compile(r'Direct Cell Volume =\s*\w*\d')
    con=obj.findall(context)
    vol=[]
    for i in range(0,n):
        con_i=con[i]
        sc=con_i.split(' ')
        vol.append(float(sc[-1]))
    return vol
def get_w(r_):
    r=run.Run()
    r=r_;
    n=r.phase_num
    pcell=[]
    unit=get_volume(r.outfilename,n)
    for p_i in range(0,n):
        atz=r.fit.get("Phase")[p_i].get("ATZ")
        scale=r.fit.get("Contribution")[p_i].get("Scale")
        pcell.append([scale,unit[p_i],atz])
    w=get_w_phase(pcell)
    return w
        
    
if __name__ == "__main__":
    print "w"
    get_volume("./test/out/out.out",2)
    r=run.Run()
    r.reset("./test/cvo/cvo.pcr")
    w=get_w(r)
    print w