for lo in logs:
print lo
# in- / output filenames
loid = lo[:-4]
lostr = currdir + "/" + lo
xyzstr = currdir + "/" + adddir + "/" + loid + "_XYZ.dat"
chrgstr = currdir + "/" + adddir + "/" + loid + "_CHRG.dat"
enerstr = currdir + "/" + adddir + "/" + loid + "_ENER.dat"
xyzfi = open(xyzstr, "w")
chrgfi = open(chrgstr, "w")
enerfi = open(enerstr, "w")
#####################
# Check termination #
#####################
tmp, tmp1 = ui.croptt(tt=lostr, startstr="Normal termination", this=True)
if tmp != []:
print tmp1
else:
print "! .log probably not complete !"
#################
# CROP XYZ DATA #
#################
atm, tmp = ui.croptt(tt=lostr, startstr="Charge", finishstr="NAtoms", colstr="1")
xyz, tmp = ui.croptt(
tt=lostr, startstr="Standard orientation:", startatknock=-1, finishstr="Rotational", skipstr="-----"
)
if xyz == []:
xyz, tmp = ui.croptt(
tt=lostr, startstr="Z-Matrix orientation:", startatknock=-1, finishstr="Rotational", skipstr="------"
)
import ui
tt = raw_input(' -> ')
ctsp, ctcp = ui.croptt(tt = tt, startstr = "H ", startatknock = -1)
to = open('connectivity.dat','w')
to.writelines(ctcp)
to.close()
for lo in logs:
print lo
# in- / output filenames
loid = lo[:-4]
lostr = currdir + "/" + lo
xyzstr = currdir + "/" + adddir + "/" + loid + "_XYZ.dat"
chrgstr = currdir + "/" + adddir + "/" + loid + "_CHRG.dat"
enerstr = currdir + "/" + adddir + "/" + loid + "_ENER.dat"
xyzfi = open(xyzstr, 'w')
chrgfi = open(chrgstr, 'w')
enerfi = open(enerstr, 'w')
#####################
# Check termination #
#####################
tmp, tmp1 = ui.croptt(tt=lostr, startstr='Normal termination', this=True)
if tmp != []:
print tmp1
else:
print "! .log probably not complete !"
#################
# CROP XYZ DATA #
#################
atm, tmp = ui.croptt(tt=lostr,
startstr='Charge',
finishstr='NAtoms',
colstr='1')
xyz, tmp = ui.croptt(tt=lostr,
startstr='Standard orientation:',
startatknock=-1,
finishstr='Rotational',