HideyoshiNakazone/DicePlayer
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SetGlobas Translation - Final (without ghosts and lp)

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Internal methods fixes: check_executables

Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
This commit is contained in:
Vitor Hideyoshi
2021-08-05 11:52:48 -03:00
parent 63d3d5f40d
commit 2f9cecee34
1 changed files with 13 additions and 13 deletions
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26
DPpack/SetGlobals.py
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@@ -408,51 +408,51 @@ class Internal:
new_atom = ljfile.pop(0).split()
if len(new_atom) < 8:
sys.exit("Error: expected at least 8 fields in line {} of file {}".format(line, dice['ljname']))
sys.exit("Error: expected at least 8 fields in line {} of file {}".format(line, self.dice.ljname))
self.system.molecule[i].add_atom()
if not new_atom[0].isdigit():
sys.exit("Error: expected an integer in field 1, line {} of file {}".format(line, dice['ljname']))
sys.exit("Error: expected an integer in field 1, line {} of file {}".format(line, self.dice.ljname))
lbl = int(new_atom[0])
if not new_atom[1].isdigit():
sys.exit("Error: expected an integer in field 2, line {} of file {}".format(line, dice['ljname']))
sys.exit("Error: expected an integer in field 2, line {} of file {}".format(line, self.dice.ljname))
atnumber = int(new_atom[1])
if atnumber == ghost_number and i == 0: # Ghost atom not allowed in the QM molecule
sys.exit("Error: found a ghost atom in line {} of file {}".format(line, dice['ljname']))
sys.exit("Error: found a ghost atom in line {} of file {}".format(line, self.dice.ljname))
na = atnumber
try:
rx = float(new_atom[2])
except:
sys.exit("Error: expected a float in field 3, line {} of file {}".format(line, dice['ljname']))
sys.exit("Error: expected a float in field 3, line {} of file {}".format(line, self.dice.ljname))
try:
ry = float(new_atom[3])
except:
sys.exit("Error: expected a float in field 4, line {} of file {}".format(line, dice['ljname']))
sys.exit("Error: expected a float in field 4, line {} of file {}".format(line, self.dice.ljname))
try:
rz = float(new_atom[4])
except:
sys.exit("Error: expected a float in field 5, line {} of file {}".format(line, dice['ljname']))
sys.exit("Error: expected a float in field 5, line {} of file {}".format(line, self.dice.ljname))
try:
chg = float(new_atom[5])
except:
sys.exit("Error: expected a float in field 6, line {} of file {}".format(line, dice['ljname']))
sys.exit("Error: expected a float in field 6, line {} of file {}".format(line, self.dice.ljname))
try:
eps = float(new_atom[6])
except:
sys.exit("Error: expected a float in field 7, line {} of file {}".format(line, dice['ljname']))
sys.exit("Error: expected a float in field 7, line {} of file {}".format(line, self.dice.ljname))
try:
sig = float(new_atom[7])
except:
sys.exit("Error: expected a float in field 8, line {} of file {}".format(line, dice['ljname']))
sys.exit("Error: expected a float in field 8, line {} of file {}".format(line, self.dice.ljname))
mass = atommass[na]
@@ -466,7 +466,7 @@ class Internal:
except:
sys.exit(
"Error: expected a positive float after 'mass=' in field 9, line {} of file {}".format(
line, dice['ljname']))
line, self.dice.ljname))
self.system.molecule[i].add_atom(Atom(lbl,na,rx,ry,rz,chg,eps,sig,mass))
@@ -481,7 +481,7 @@ class Internal:
formatstr = "{:<3d} {:>3d} {:>10.5f} {:>10.5f} {:>10.5f} {:>10.6f} {:>9.5f} {:>7.4f} {:>9.4f}\n"
fh.write("\n"
"==========================================================================================\n")
fh.write(" Potential parameters from file {}:\n".format(dice['ljname']))
fh.write(" Potential parameters from file {}:\n".format(self.dice.ljname))
fh.write("------------------------------------------------------------------------------------------\n"
"\n")
@@ -566,7 +566,7 @@ class Internal:
fh.write(90 * "=")
fh.write("\n\n")
dice_path = shutil.which(dice['progname'])
dice_path = shutil.which(self.dice.progname)
if dice_path != None:
fh.write("Program {} found at {}\n".format(self.dice.progname, dice_path))
self.dice.path = dice_path