def splitInput(filename):
"""
Split the parallel input file into multiple async file names
Parameters
filename: The path to the original parallel input
file (string)
"""
nproc = 0
file = open(filename, 'rU')
text = ""
while 1:
line = file.readline()
if line == "": break
text += line
line = string.strip(line)
if line.startswith("pdime"): # Get # Procs
words = string.split(line)
nproc = int(words[1]) * int(words[2]) * int(words[3])
if nproc == 0:
sys.stderr.write("%s is not a valid APBS parallel input file!\n" % filename)
sys.stderr.write("The inputgen script was unable to asynchronize this file!\n")
sys.exit(2)
base_pqr_name = utilities.getPQRBaseFileName(filename)
for i in range(nproc):
outname = base_pqr_name + "-PE%i.in" % i
outtext = string.replace(text, "mg-para\n","mg-para\n async %i\n" % i)
outfile = open(outname, "w")
outfile.write(outtext)
outfile.close()
def printInputFiles(self):
"""
Make the input file(s) associated with this object
"""
base_pqr_name = utilities.getPQRBaseFileName(self.pqrpath)
if self.asyncflag == 1:
outname = base_pqr_name + "-para.in"
# Temporarily disable async flag
for elec in self.elecs:
elec.asyncflag = 0
file = open(outname, "w")
file.write(str(self))
file.close()
# Now make the async files
elec = self.elecs[0]
nproc = elec.pdime[0] * elec.pdime[1] * elec.pdime[2]
for i in range(int(nproc)):
outname = base_pqr_name + "-PE%i.in" % i
for elec in self.elecs:
elec.asyncflag = 1
elec.async = i
file = open(outname, "w")
file.write(str(self))
file.close()
else:
outname = base_pqr_name + ".in"
file = open(outname, "w")
file.write(str(self))
file.close()
def dumpPickle(self):
"""
Make a Python pickle associated with the APBS input parameters
"""
base_pqr_name = utilities.getPQRBaseFileName(self.pqrpath)
outname = base_pqr_name + "-input.p"
pfile = open(outname, "w")
pickle.dump(self, pfile)
pfile.close()
