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Wed, Jun 26, 20:57
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text/x-python
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rLAMMPS lammps
lttree_check.py
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#!/usr/bin/env python
# Author: Andrew Jewett (jewett.aij at g mail)
# http://www.chem.ucsb.edu/~sheagroup
# License: 3-clause BSD License (See LICENSE.TXT)
# Copyright (c) 2011, Regents of the University of California
# All rights reserved.
"""
lttree_check.py
The original template file format supports any variable types or file names.
However if you plan to process template files using lttree.py to create
LAMMPS-readable input/data files, then variables and file names obey certain
naming conventions. This code attempts to insure these conventions are obeyed
and to make sure that necessary variables are defined.
-- This code checks static variables (@) and basic LAMMPS syntax --
This program makes an attempt to check that the variables and file names
which appear in an "lttree" file are not mispelled (or miscapitlised).
It also attempts to check that LAMMPS syntax conventions are obeyed.
(It checks that the appropriate type of variable is located in each column).
It also attempts to check that all of the needed coeffs are defined.
-- This code does NOT check instance variables ($) --
This code does not check to make sure that all references to instance variables
(such as $atom, $bond, $angle, $dihedral, $improper or $mol variables) are valid
This means a user's input script command (like the "group" command) could refer
to an $atom or $mol which was never defined, and this code would not detect it.
(Why: Checking for instance variables requires building the entire instance tree
and checking references uses up additional memory after that. I do not do this
because memory is often very scarce after building the instance tree.)
Instead, we could check for these kinds of errors when post-processing of
the files generated by lttree.py or moltemplate.sh.
-- This is not the pretiest code I've ever written. --
"""
import
sys
#from ttree import *
from
lttree_styles
import
*
from
lttree
import
*
from
ttree_lex
import
InputError
if
sys
.
version
<
'2.7'
:
raise
InputError
(
'Error: Alas, you must upgrade to a newever version of python.'
)
#g_no_check_msg = \
# "(If this error message is wrong, and/or you would like to continue anyway,\n"+\
# "try running moltemplate again using the \"-nocheck\" command-line-argument.)\n"
g_no_check_msg
=
\
'(To continue anyway, run moltemplate using the
\"
-nocheck
\"
argument.)
\n
'
def
CheckCommonVarNames
(
prefix
,
descr_str
,
suffix
,
srcloc
):
""" Check the name of variables in a lttree-file to confirm
that they follow the conventions used by lttree.
Almost any variable/category name is permitted, except for
names which closely match those reserved by lttree.
"""
cat_name
,
cat_ptkns
,
leaf_ptkns
=
\
DescrToCatLeafPtkns
(
descr_str
,
srcloc
)
if
(
cat_name
.
lower
()
==
'mol'
):
if
(
cat_name
!=
'mol'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Variable category:
\"
'
+
cat_name
+
'
\"
does not match, yet overlaps
\n
'
+
'closely with a reserved lttree variable category.
\n
'
'Perhaps you meant
\"
mol
\"
?'
)
elif
(
cat_name
.
lower
()
==
'group'
):
if
(
cat_name
!=
'group'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Variable category:
\"
'
+
cat_name
+
'
\"
does not match, yet overlaps
\n
'
+
'closely with a reserved lttree variable category.
\n
'
'Perhaps you meant
\"
group
\"
?'
)
elif
(
cat_name
.
lower
()
==
'fix'
):
if
(
cat_name
!=
'fix'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Variable category:
\"
'
+
cat_name
+
'
\"
does not match, yet overlaps
\n
'
+
'closely with a reserved lttree variable category.
\n
'
'Use
\"
fix
\"
instead.'
)
elif
(
cat_name
.
lower
()
==
'atom'
):
if
(
cat_name
!=
'atom'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Illegal lttree variable category:
\"
'
+
cat_name
+
'
\"\n
'
+
'Use
\"
atom
\"
instead.'
)
elif
(
cat_name
.
lower
()
==
'bond'
):
if
(
cat_name
!=
'bond'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Variable category:
\"
'
+
cat_name
+
'
\"
does not match, yet overlaps
\n
'
+
'closely with a reserved lttree variable category.
\n
'
'Use
\"
bond
\"
instead.'
)
elif
(
cat_name
.
lower
()
==
'angle'
):
if
(
cat_name
!=
'angle'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Variable category:
\"
'
+
cat_name
+
'
\"
does not match, yet overlaps
\n
'
+
'closely with a reserved lttree variable category.
\n
'
'Use
\"
angle
\"
instead.'
)
elif
(
cat_name
.
lower
()
==
'dihedral'
):
if
(
cat_name
!=
'dihedral'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Variable category:
\"
'
+
cat_name
+
'
\"
does not match, yet overlaps
\n
'
+
'closely with a reserved lttree variable category.
\n
'
'Use
\"
dihedral
\"
instead.'
)
elif
(
cat_name
.
lower
()
==
'improper'
):
if
(
cat_name
!=
'improper'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Variable category:
\"
'
+
cat_name
+
'
\"
does not match, yet overlaps
\n
'
+
'closely with a reserved lttree variable category.
\n
'
'Use
\"
improper
\"
instead.'
)
else
:
sys
.
stderr
.
write
(
'-----------------------------------------------------
\n
'
+
'WARNING: in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
' Unrecognised template variable category:
\"
'
+
cat_name
+
'
\"\n
'
+
'-----------------------------------------------------
\n
'
)
def
CheckDataFileNames
(
filename
,
srcloc
,
write_command
,
fnames_found
):
N_data_prefix
=
len
(
data_prefix
)
#data_prefix_no_space = data_prefix.rstrip()
N_data_prefix_no_space
=
len
(
data_prefix
)
section_name
=
filename
[
N_data_prefix
:]
if
((
section_name
.
lower
()
==
'atom'
)
or
(
section_name
.
lower
()
==
'atoms'
)):
if
(
filename
!=
data_atoms
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_atoms
+
'
\"
?'
)
elif
(
write_command
==
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
==
'velocities'
)
or
(
section_name
.
lower
()
==
'velocity'
)):
if
(
filename
!=
data_velocities
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_velocities
+
'
\"
?'
)
elif
(
write_command
==
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
==
'mass'
)
or
(
section_name
.
lower
()
==
'masses'
)):
if
(
filename
!=
data_masses
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_masses
+
'
\"
?'
)
elif
(
write_command
!=
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write_once(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
==
'ellipsoids'
)
or
(
section_name
.
lower
()
==
'ellipsoid'
)
or
(
section_name
.
lower
()
==
'elipsoids'
)
or
(
section_name
.
lower
()
==
'elipsoid'
)):
if
(
filename
!=
data_ellipsoids
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_ellipsoids
+
'
\"
?'
)
elif
(
write_command
==
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
==
'triangle'
)
or
(
section_name
.
lower
()
==
'triangles'
)):
if
(
filename
!=
data_triangles
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_triangles
+
'
\"
?'
)
elif
(
write_command
==
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
==
'line'
)
or
(
section_name
.
lower
()
==
'lines'
)):
if
(
filename
!=
data_lines
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_lines
+
'
\"
?'
)
elif
(
write_command
==
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
.
find
(
'pair coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'pair_coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'paircoef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'pair by type'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'pair bytype'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'pair_by_type'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'pair_bytype'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'pairbytype'
)
==
0
)):
if
(
filename
!=
data_pair_coeffs
):
err_msg
=
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
\
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
+
\
'yet overlaps closely with reserved lttree-file name.
\n
'
+
\
'Perhaps you meant
\"
'
+
data_pair_coeffs
+
'
\"
?'
if
((
section_name
.
lower
()
.
find
(
'by type'
)
!=
-
1
)
or
(
section_name
.
lower
()
.
find
(
'by_type'
)
!=
-
1
)
or
(
section_name
.
lower
()
.
find
(
'bytype'
)
!=
-
1
)):
err_msg
+=
'
\n
(Note: "pair" parameters are always assigned by type.
\n
'
+
\
' There
\'
s no need to specify
\"
by type
\"
)'
raise
InputError
(
err_msg
)
elif
(
write_command
!=
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write_once(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
.
find
(
'bond coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'bond_coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'bondcoef'
)
==
0
)):
if
(
filename
!=
data_bond_coeffs
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_bond_coeffs
+
'
\"
?'
)
elif
(
write_command
!=
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write_once(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
.
find
(
'angle coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'angle_coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'anglecoef'
)
==
0
)):
if
(
filename
!=
data_angle_coeffs
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_angle_coeffs
+
'
\"
?'
)
elif
(
write_command
!=
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write_once(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
.
find
(
'dihedral coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'dihedral_coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'dihedralcoef'
)
==
0
)):
if
(
filename
!=
data_dihedral_coeffs
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_dihedral_coeffs
+
'
\"
?'
)
elif
(
write_command
!=
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write_once(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
.
find
(
'improper coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'improper_coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'impropercoef'
)
==
0
)):
if
(
filename
!=
data_improper_coeffs
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_improper_coeffs
+
'
\"
?'
)
elif
(
write_command
!=
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write_once(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
# -- class2 data sections --
elif
((
section_name
.
lower
()
.
find
(
'bondbond coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'bondbond_coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'bondbondcoef'
)
==
0
)):
if
(
filename
!=
data_bondbond_coeffs
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_bondbond_coeffs
+
'
\"
?'
)
elif
(
write_command
!=
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write_once(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
.
find
(
'bondangle coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'bondangle_coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'bondanglecoef'
)
==
0
)):
if
(
filename
!=
data_bondangle_coeffs
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_bondangle_coeffs
+
'
\"
?'
)
elif
(
write_command
!=
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write_once(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
.
find
(
'middlebondtorsion coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'middlebondtorsion_coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'middlebondtorsioncoef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'middlebondtorision coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'middlebondtorision_coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'middlebondtorisioncoef'
)
==
0
)):
if
(
filename
!=
data_middlebondtorsion_coeffs
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_middlebondtorsion_coeffs
+
'
\"
?'
)
elif
(
write_command
!=
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write_once(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
.
find
(
'endbondtorsion coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'endbondtorsion_coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'endbondtorsioncoef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'endbondtorision coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'endbondtorision_coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'endbondtorisioncoef'
)
==
0
)):
if
(
filename
!=
data_endbondtorsion_coeffs
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_endbondtorsion_coeffs
+
'
\"
?'
)
elif
(
write_command
!=
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write_once(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
.
find
(
'angletorsion coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'angletorsion_coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'angletorsioncoef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'angletorision coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'angletorision_coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'angletorisioncoef'
)
==
0
)):
if
(
filename
!=
data_angletorsion_coeffs
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_angletorsion_coeffs
+
'
\"
?'
)
elif
(
write_command
!=
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write_once(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
.
find
(
'angleangletorsion coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'angleangletorsion_coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'angleangletorsioncoef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'angleangletorision coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'angleangletorision_coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'angleangletorisioncoef'
)
==
0
)):
if
(
filename
!=
data_angleangletorsion_coeffs
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_angleangletorsion_coeffs
+
'
\"
?'
)
elif
(
write_command
!=
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write_once(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
.
find
(
'bondbond13 coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'bondbond13_coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'bondbond13coef'
)
==
0
)):
if
(
filename
!=
data_bondbond13_coeffs
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_bondbond13_coeffs
+
'
\"
?'
)
elif
(
write_command
!=
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write_once(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
.
find
(
'angleangle coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'angleangle_coef'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'angleanglecoef'
)
==
0
)):
if
(
filename
!=
data_angleangle_coeffs
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_angleangle_coeffs
+
'
\"
?'
)
elif
(
write_command
!=
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write_once(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
==
'bonds by type'
)
or
(
section_name
.
lower
()
==
'bonds bytype'
)
or
(
section_name
.
lower
()
==
'bonds_by_type'
)
or
(
section_name
.
lower
()
==
'bonds_bytype'
)
or
(
section_name
.
lower
()
==
'bondsbytype'
)
or
(
section_name
.
lower
()
==
'bond by type'
)
or
(
section_name
.
lower
()
==
'bond bytype'
)
or
(
section_name
.
lower
()
==
'bond_by_type'
)
or
(
section_name
.
lower
()
==
'bond_bytype'
)
or
(
section_name
.
lower
()
==
'bondbytype'
)):
if
(
filename
!=
data_bonds_by_type
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_bonds_by_type
+
'
\"
?'
)
elif
(
write_command
!=
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write_once(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
==
'angles by type'
)
or
(
section_name
.
lower
()
==
'angles bytype'
)
or
(
section_name
.
lower
()
==
'angles_by_type'
)
or
(
section_name
.
lower
()
==
'angles_bytype'
)
or
(
section_name
.
lower
()
==
'anglesbytype'
)
or
(
section_name
.
lower
()
==
'angle by type'
)
or
(
section_name
.
lower
()
==
'angle bytype'
)
or
(
section_name
.
lower
()
==
'angle_by_type'
)
or
(
section_name
.
lower
()
==
'angle_bytype'
)
or
(
section_name
.
lower
()
==
'anglebytype'
)):
if
(
filename
!=
data_angles_by_type
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_angles_by_type
+
'
\"
?'
)
elif
(
write_command
!=
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write_once(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
==
'dihedrals by type'
)
or
(
section_name
.
lower
()
==
'dihedrals bytype'
)
or
(
section_name
.
lower
()
==
'dihedrals_by_type'
)
or
(
section_name
.
lower
()
==
'dihedrals_bytype'
)
or
(
section_name
.
lower
()
==
'dihedralsbytype'
)
or
(
section_name
.
lower
()
==
'dihedral by type'
)
or
(
section_name
.
lower
()
==
'dihedral bytype'
)
or
(
section_name
.
lower
()
==
'dihedral_by_type'
)
or
(
section_name
.
lower
()
==
'dihedral_bytype'
)
or
(
section_name
.
lower
()
==
'dihedralbytype'
)):
if
(
filename
!=
data_dihedrals_by_type
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_dihedrals_by_type
+
'
\"
?'
)
elif
(
write_command
!=
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write_once(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
==
'impropers by type'
)
or
(
section_name
.
lower
()
==
'impropers bytype'
)
or
(
section_name
.
lower
()
==
'impropers_by_type'
)
or
(
section_name
.
lower
()
==
'impropers_bytype'
)
or
(
section_name
.
lower
()
==
'impropersbytype'
)
or
(
section_name
.
lower
()
==
'improper by type'
)
or
(
section_name
.
lower
()
==
'improper bytype'
)
or
(
section_name
.
lower
()
==
'improper_by_type'
)
or
(
section_name
.
lower
()
==
'improper_bytype'
)
or
(
section_name
.
lower
()
==
'improperbytype'
)):
if
(
filename
!=
data_impropers_by_type
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_impropers_by_type
+
'
\"
?'
)
elif
(
write_command
!=
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write_once(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
==
'bonds'
)
or
(
section_name
.
lower
()
==
'bond'
)):
if
(
filename
!=
data_bonds
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_bonds
+
'
\"
?'
)
elif
(
write_command
==
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
.
find
(
'bond list'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'bonds list'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'bond_list'
)
==
0
)
or
(
section_name
.
lower
()
.
find
(
'bonds_list'
)
==
0
)):
if
(
filename
!=
data_bond_list
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_bonds_by_type
+
'
\"
?'
)
elif
(
write_command
!=
'write'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
==
'angles'
)
or
(
section_name
.
lower
()
==
'angle'
)):
if
(
filename
!=
data_angles
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_angles
+
'
\"
?'
)
elif
(
write_command
==
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
==
'dihedrals'
)
or
(
section_name
.
lower
()
==
'dihedral'
)):
if
(
filename
!=
data_dihedrals
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_dihedrals
+
'
\"
?'
)
elif
(
write_command
==
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
==
'impropers'
)
or
(
section_name
.
lower
()
==
'improper'
)):
if
(
filename
!=
data_impropers
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_impropers
+
'
\"
?'
)
elif
(
write_command
==
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
section_name
.
lower
()
==
'box boundaries'
)
or
(
section_name
.
lower
()
==
'box boundary'
)
or
(
section_name
.
lower
()
==
'boundaries'
)
or
(
section_name
.
lower
()
==
'boundary'
)
or
(
section_name
.
lower
()
==
'boundary conditions'
)
or
(
section_name
.
lower
()
==
'periodic boundaries'
)
or
(
section_name
.
lower
()
==
'periodic boundary conditions'
)
or
(
section_name
.
lower
()
==
'periodic_boundaries'
)
or
(
section_name
.
lower
()
==
'periodic_boundary_conditions'
)
or
(
section_name
.
lower
()
==
'pbc'
)):
if
((
filename
!=
data_boundary
)
and
(
filename
!=
data_pbc
)):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_boundary
+
'
\"
?
\n
'
'(Specify periodic boundary conditions this way.)'
)
elif
(
write_command
!=
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write_once(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
(
filename
==
data_pbc
):
sys
.
stderr
.
write
(
'WARNING: write_once(
\"
'
+
data_pbc
+
'
\"
) is depreciated.
\n
'
' Use write_once(
\"
'
+
data_boundary
+
'
\"
) instead.
\n
'
)
def
CheckCommonFileNames
(
filename
,
srcloc
,
write_command
,
filenames_found
):
"""
Check the write() or write_once() statements in a
lttree-file to make sure that the files being written
follow the conventions used by lttree.
Almost any file name is permitted, except for file names
which closely match those reserved by lttree.
"""
filenames_found
.
add
(
filename
)
N_data_prefix
=
len
(
data_prefix
)
#data_prefix_no_space = data_prefix.rstrip()
N_data_prefix_no_space
=
len
(
data_prefix_no_space
)
if
((
filename
[:
N_data_prefix
]
.
lower
()
==
data_prefix
.
lower
())
and
(
filename
[:
N_data_prefix
]
!=
data_prefix
)):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'The beginning of output file (
\"
'
+
filename
+
'
\"
)
\n
'
'does not match yet overlaps closely with a reserved lttree-file name prefix.
\n
'
'(
\"
'
+
data_prefix
+
'
\"
). Perhaps you meant
\"
'
+
data_prefix
+
filename
[
N_data_prefix
:]
+
'
\"
?'
)
# check did they forget the space?
if
(
filename
[:
N_data_prefix_no_space
]
==
data_prefix_no_space
):
if
(
filename
[:
N_data_prefix
]
==
data_prefix
):
CheckDataFileNames
(
filename
,
srcloc
,
write_command
,
filenames_found
)
else
:
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'The beginning of output file (
\"
'
+
filename
+
'
\"
)
\n
'
'does not match yet overlaps closely with a reserved lttree-file name prefix.
\n
'
'(
\"
'
+
data_prefix
+
'
\"
). Perhaps you meant
\"
'
+
data_prefix
+
filename
[
N_data_prefix_no_space
:]
+
'
\"
?'
)
elif
((
filename
.
lower
()
==
'box boundaries'
)
or
(
filename
.
lower
()
==
'box boundary'
)
or
(
filename
.
lower
()
==
'boundaries'
)
or
(
filename
.
lower
()
==
'boundary'
)
or
(
filename
.
lower
()
==
'boundary conditions'
)
or
(
filename
.
lower
()
==
'periodic boundaries'
)
or
(
filename
.
lower
()
==
'periodic boundary conditions'
)
or
(
filename
.
lower
()
==
'periodic_boundaries'
)
or
(
filename
.
lower
()
==
'periodic_boundary_conditions'
)
or
(
filename
.
lower
()
==
'pbc'
)):
# In that case (for one thing) they forgot the data_prefix
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
data_boundary
+
'
\"
?
\n
'
'(Specify periodic boundary conditions this way.)'
)
elif
((
filename
.
lower
()
==
'init'
)
or
(
filename
.
lower
()
==
'in init'
)
or
(
filename
.
lower
()
==
'ininit'
)
or
(
filename
.
lower
()
==
'initialize'
)
or
(
filename
.
lower
()
==
'in initialize'
)
or
(
filename
.
lower
()
==
'ininitialize'
)):
if
(
filename
!=
in_init
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
in_init
+
'
\"
?'
)
elif
(
write_command
!=
'write_once'
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'When using moltemplate.sh to build LAMMPS input files, you probably do not
\n
'
'want to use the '
+
write_command
+
'() command with
\"
'
+
filename
+
'
\"
.
\n
'
'You should probably use write_once(
\"
'
+
filename
+
'
\"
) instead.
\n
'
)
elif
((
filename
.
lower
()
==
'settings'
)
or
(
filename
.
lower
()
==
'in settings'
)
or
(
filename
.
lower
()
==
'insettings'
)):
if
(
filename
!=
in_settings
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
in_settings
+
'
\"
?'
)
elif
((
filename
.
lower
()
==
'set_coords'
)
or
(
filename
.
lower
()
==
'set coords'
)
or
(
filename
.
lower
()
==
'setcoords'
)
or
(
filename
.
lower
()
==
'in set_coords'
)
or
(
filename
.
lower
()
==
'in set coords'
)
or
(
filename
.
lower
()
==
'in setcoords'
)):
if
(
filename
!=
in_set_coords
):
raise
InputError
(
'Probable typo in '
+
ErrorLeader
(
srcloc
.
infile
,
srcloc
.
lineno
)
+
'
\n\n
'
+
'Output file name (
\"
'
+
filename
+
'
\"
) does not match,
\n
'
'yet overlaps closely with reserved lttree-file name.
\n
'
'Perhaps you meant
\"
'
+
in_set_coords
+
'
\"
?'
)
def
CheckSyntaxCheap
(
lex
):
""" Parse() builds a static tree of StaticObjs by parsing text file.
-The "lex" argument is afile or input stream which has been converted
to a "TemplateLexer" object (similar to the python's built-in shlex lexer).
"""
fnames_found
=
set
([])
prematurely_read_token
=
None
while
True
:
if
prematurely_read_token
==
None
:
command
=
lex
.
get_token
()
else
:
command
=
prematurely_read_token
prematurely_read_token
=
None
#print('Parse(): token = \"'+command+'\", '+lex.error_leader())
if
command
==
lex
.
eof
:
#print('Parse(): EOF encountered\n')
break
if
((
command
==
'write'
)
or
(
command
==
'write_once'
)):
open_paren
=
lex
.
get_token
()
#print('Parse(): open_paren=\"'+open_paren+'\"')
if
open_paren
==
'{'
:
# ..then the user neglected to specify the "filename" file-name
# argument. In that case, supply the default, ''.
# (which is shorthand for the standard out in this case)
open_curly
=
open_paren
[
0
]
open_paren
=
''
close_paren
=
''
filename
=
''
srcloc
=
lex
.
GetSrcLoc
()
else
:
filename
=
lex
.
get_token
()
if
filename
==
')'
:
filename
==
''
close_paren
=
')'
else
:
close_paren
=
lex
.
get_token
()
open_curly
=
lex
.
get_token
()
srcloc
=
lex
.
GetSrcLoc
()
if
((
open_curly
!=
'{'
)
or
((
open_paren
==
''
)
and
(
close_paren
!=
''
))
or
((
open_paren
==
'('
)
and
(
close_paren
!=
')'
))):
raise
InputError
(
'Error: in '
+
lex
.
error_leader
()
+
'
\n\n
'
'Syntax error at beginning of '
+
command
+
' command.'
)
filename
=
RemoveOuterQuotes
(
filename
,
lex
.
quotes
)
# The previous line is similar to:
#filename = filename.strip(lex.quotes)
CheckCommonFileNames
(
filename
,
lex
.
GetSrcLoc
(),
command
,
fnames_found
)
tmpl_contents
=
lex
.
ReadTemplate
()
StaticObj
.
CleanupReadTemplate
(
tmpl_contents
,
lex
)
for
entry
in
tmpl_contents
:
if
(
type
(
entry
)
is
VarRef
):
CheckCommonVarNames
(
entry
.
prefix
,
entry
.
descr_str
,
entry
.
suffix
,
entry
.
srcloc
)
#if (data_velocities not in fnames_found):
# sys.stderr.write('-------------------------------------------------\n'
# 'WARNING: \"'+data_velocities+'\" file not found\n'
# '-------------------------------------------------\n')
#if (data_pair_coeffs not in fnames_found):
# sys.stderr.write('-------------------------------------------------\n'
# 'WARNING: \"'+data_pair_coeffs+'\" file not found\n'
# '-------------------------------------------------\n')
if
(
data_atoms
not
in
fnames_found
):
sys
.
stderr
.
write
(
'WARNING:
\"
'
+
data_atoms
+
'
\"
file not found
\n
'
)
if
(
data_masses
not
in
fnames_found
):
sys
.
stderr
.
write
(
'WARNING:
\"
'
+
data_masses
+
'
\"
file not found
\n
'
)
#if (data_bonds not in fnames_found):
# sys.stderr.write('--------------------------------------------------\n'
# 'WARNING: \"'+data_bonds+'\" file not found\n'
# '--------------------------------------------------\n')
#if (data_angles not in fnames_found):
# sys.stderr.write('--------------------------------------------------\n'
# 'WARNING: \"'+data_angles+'\" file not found\n'
# '--------------------------------------------------\n')
#if (data_dihedrals not in fnames_found):
# sys.stderr.write('--------------------------------------------------\n'
# 'WARNING: \"'+data_dihedrals+'\" file not found\n'
# '--------------------------------------------------\n')
#if (data_impropers not in fnames_found):
# sys.stderr.write('--------------------------------------------------\n'
# 'WARNING: \"'+data_impropers+'\" file not found\n'
# '--------------------------------------------------\n')
#if (data_bond_coeffs not in fnames_found):
# sys.stderr.write('--------------------------------------------------\n'
# 'WARNING: \"'+data_bond_coeffs+'\" file not found\n'
# '--------------------------------------------------\n')
#if (data_angle_coeffs not in fnames_found):
# sys.stderr.write('--------------------------------------------------\n'
# 'WARNING: \"'+data_angle_coeffs+'\" file not found\n'
# '--------------------------------------------------\n')
#if (data_dihedral_coeffs not in fnames_found):
# sys.stderr.write('--------------------------------------------------\n'
# 'WARNING: \"'+data_dihedral_coeffs+'\" file not found\n'
# '--------------------------------------------------\n')
#if (data_improper_coeffs not in fnames_found):
# sys.stderr.write('--------------------------------------------------\n'
# 'WARNING: \"'+data_imrpoper_coeffs+'\" file not found\n'
# '--------------------------------------------------\n')
if
(
in_init
not
in
fnames_found
):
sys
.
stderr
.
write
(
'WARNING:
\"
'
+
in_init
+
'
\"
file not found
\n
'
)
if
(
in_settings
not
in
fnames_found
):
sys
.
stderr
.
write
(
'WARNING:
\"
'
+
in_settings
+
'
\"
file not found
\n
'
)
def
CheckSyntaxStatic
(
context_node
,
root_node
,
atom_column_names
,
data_pair_coeffs_defined
,
data_bond_coeffs_defined
,
data_angle_coeffs_defined
,
data_dihedral_coeffs_defined
,
data_improper_coeffs_defined
,
in_pair_coeffs_defined
,
in_bond_coeffs_defined
,
in_angle_coeffs_defined
,
in_dihedral_coeffs_defined
,
in_improper_coeffs_defined
,
search_instance_commands
):
if
search_instance_commands
:
assert
(
isinstance
(
context_node
,
StaticObj
))
commands
=
context_node
.
instance_commands
else
:
# Note: Leaf nodes contain no commands, so skip them
if
(
not
hasattr
(
context_node
,
'commands'
)):
return
# Otherwise process their commands
commands
=
context_node
.
commands
for
command
in
commands
:
if
isinstance
(
command
,
WriteFileCommand
):
filename
=
command
.
filename
if
filename
==
None
:
# (The "create_var" command causes this)
pass
elif
(
filename
.
find
(
in_prefix
)
==
0
):
#if filename begins with "In "
CheckInFileSyntax
(
command
.
tmpl_list
,
root_node
,
in_pair_coeffs_defined
,
in_bond_coeffs_defined
,
in_angle_coeffs_defined
,
in_dihedral_coeffs_defined
,
in_improper_coeffs_defined
)
elif
filename
==
'Data Atoms'
:
table
=
TableFromTemplate
(
command
.
tmpl_list
,
[[
' '
,
'
\t
'
,
'
\r
'
],
'
\n
'
],
[
True
,
False
])
for
i
in
range
(
0
,
len
(
table
)):
assert
(
hasattr
(
table
[
i
],
'__len__'
))
if
len
(
table
[
i
])
==
0
:
pass
# skip blank lines
elif
((
len
(
table
[
i
])
>
1
)
and
isinstance
(
table
[
i
][
0
],
TextBlock
)
and
(
len
(
table
[
i
][
0
]
.
text
)
>
0
)
and
(
table
[
i
][
0
]
.
text
==
'#'
)):
pass
# skip comment lines
else
:
syntax_err
=
False
if
len
(
table
[
i
])
<
len
(
atom_column_names
):
syntax_err
=
True
else
:
syntax_err
=
False
for
j
in
range
(
0
,
len
(
atom_column_names
)):
if
((
atom_column_names
[
j
]
.
lower
()
==
'atom-id'
)
and
(
not
((
j
<
len
(
table
[
i
]))
and
isinstance
(
table
[
i
][
j
],
VarRef
)
and
(
table
[
i
][
j
]
.
prefix
in
(
'$'
,
'${'
))
and
(
ExtractCatName
(
table
[
i
][
j
]
.
descr_str
)
==
'atom'
)))):
syntax_err
=
True
elif
((
atom_column_names
[
j
]
.
lower
()
==
'molecule-id'
)
and
(
not
((
j
<
len
(
table
[
i
]))
and
isinstance
(
table
[
i
][
j
],
VarRef
)
and
(
table
[
i
][
j
]
.
prefix
in
(
'$'
,
'${'
))
and
(
ExtractCatName
(
table
[
i
][
j
]
.
descr_str
)
==
'mol'
)))):
syntax_err
=
True
elif
((
atom_column_names
[
j
]
.
lower
()
==
'atom-type'
)
and
(
not
((
j
<
len
(
table
[
i
]))
and
(
isinstance
(
table
[
i
][
j
],
VarRef
))
and
(
table
[
i
][
j
]
.
prefix
in
(
'@'
,
'@{'
))
and
(
table
[
i
][
j
]
.
nptr
.
cat_name
==
'atom'
)
and
(
table
[
i
][
j
]
.
nptr
.
cat_node
==
root_node
)))):
syntax_err
=
True
if
syntax_err
:
correct_rows_list
=
[
s
for
s
in
atom_column_names
]
for
j
in
range
(
0
,
len
(
correct_rows_list
)):
if
correct_rows_list
[
j
]
.
lower
()
==
'atom-id'
:
correct_rows_list
[
j
]
=
'$atom:id'
elif
correct_rows_list
[
j
]
.
lower
()
==
'atom-type'
:
correct_rows_list
[
j
]
=
'@atom:type'
elif
correct_rows_list
[
j
]
.
lower
()
==
'molecule-id'
:
correct_rows_list
[
j
]
=
'$mol:id'
correct_rows_msg
=
' '
.
join
(
correct_rows_list
)
raise
InputError
(
'----------------------------------------------------
\n
'
+
' Syntax error near '
+
ErrorLeader
(
table
[
i
][
0
]
.
srcloc
.
infile
,
table
[
i
][
0
]
.
srcloc
.
lineno
)
+
'
\n
'
' Invalid "Data Atoms" syntax.
\n
'
+
'Each line of the
\"
Data Atoms
\"
section should have this format:
\n\n
'
' '
+
correct_rows_msg
+
'
\n\n
'
'You may have forgotten to specify the LAMMPS atom_style.
\n
'
+
'(You can do this running moltemplate with the -atom-style _style_ argument.)
\n
'
+
'----------------------------------------------------
\n
'
+
g_no_check_msg
)
elif
filename
==
'Data Bonds'
:
table
=
TableFromTemplate
(
command
.
tmpl_list
,
[[
' '
,
'
\t
'
,
'
\r
'
],
'
\n
'
],
[
True
,
False
])
for
i
in
range
(
0
,
len
(
table
)):
syntax_err
=
False
assert
(
hasattr
(
table
[
i
],
'__len__'
))
if
len
(
table
[
i
])
>
0
:
if
((
len
(
table
[
i
])
>
1
)
and
isinstance
(
table
[
i
][
0
],
TextBlock
)
and
(
len
(
table
[
i
][
0
]
.
text
)
>
0
)
and
(
table
[
i
][
0
]
.
text
==
'#'
)):
pass
else
:
if
len
(
table
[
i
])
<
4
:
syntax_err
=
True
table_entry
=
table
[
i
][
0
]
if
(
not
((
isinstance
(
table_entry
,
VarRef
))
and
(
table_entry
.
prefix
in
(
'$'
,
'${'
))
and
(
ExtractCatName
(
table_entry
.
descr_str
)
==
'bond'
))):
syntax_err
=
True
if
len
(
table
[
i
])
>
1
:
table_entry
=
table
[
i
][
1
]
if
(
not
((
isinstance
(
table_entry
,
VarRef
))
and
(
table_entry
.
prefix
in
(
'@'
,
'@{'
))
and
(
table_entry
.
nptr
.
cat_name
==
'bond'
)
and
(
table_entry
.
nptr
.
cat_node
==
root_node
))):
syntax_err
=
True
if
len
(
table
[
i
])
>
2
:
table_entry
=
table
[
i
][
2
]
if
(
not
((
isinstance
(
table_entry
,
VarRef
))
and
(
table_entry
.
prefix
in
(
'$'
,
'${'
))
and
(
ExtractCatName
(
table_entry
.
descr_str
)
==
'atom'
))):
syntax_err
=
True
if
len
(
table
[
i
])
>
3
:
table_entry
=
table
[
i
][
3
]
if
(
not
((
isinstance
(
table_entry
,
VarRef
))
and
(
table_entry
.
prefix
in
(
'$'
,
'${'
))
and
(
ExtractCatName
(
table_entry
.
descr_str
)
==
'atom'
))):
syntax_err
=
True
if
syntax_err
:
raise
InputError
(
'----------------------------------------------------
\n
'
+
' Syntax error near '
+
ErrorLeader
(
table
[
i
][
0
]
.
srcloc
.
infile
,
table
[
i
][
0
]
.
srcloc
.
lineno
)
+
'
\n
'
' Incorrect "Data Bonds" syntax.
\n
'
+
'Each line of the
\"
Data Bonds
\"
section should have this format:
\n\n
'
' $bond:id @bond:type $atom:id1 $atom:id2
\n
'
+
'----------------------------------------------------
\n
'
+
g_no_check_msg
)
elif
filename
==
'Data Bond List'
:
table
=
TableFromTemplate
(
command
.
tmpl_list
,
[[
' '
,
'
\t
'
,
'
\r
'
],
'
\n
'
],
[
True
,
False
])
for
i
in
range
(
0
,
len
(
table
)):
syntax_err
=
False
assert
(
hasattr
(
table
[
i
],
'__len__'
))
if
len
(
table
[
i
])
>
0
:
if
((
len
(
table
[
i
])
>
1
)
and
isinstance
(
table
[
i
][
0
],
TextBlock
)
and
(
len
(
table
[
i
][
0
]
.
text
)
>
0
)
and
(
table
[
i
][
0
]
.
text
==
'#'
)):
pass
else
:
if
len
(
table
[
i
])
<
3
:
syntax_err
=
True
table_entry
=
table
[
i
][
0
]
if
(
not
((
isinstance
(
table_entry
,
VarRef
))
and
(
table_entry
.
prefix
in
(
'$'
,
'${'
))
and
(
ExtractCatName
(
table_entry
.
descr_str
)
==
'bond'
))):
syntax_err
=
True
if
len
(
table
[
i
])
>
1
:
table_entry
=
table
[
i
][
1
]
if
(
not
((
isinstance
(
table_entry
,
VarRef
))
and
(
table_entry
.
prefix
in
(
'$'
,
'${'
))
and
(
ExtractCatName
(
table_entry
.
descr_str
)
==
'atom'
))):
syntax_err
=
True
if
len
(
table
[
i
])
>
2
:
table_entry
=
table
[
i
][
2
]
if
(
not
((
isinstance
(
table_entry
,
VarRef
))
and
(
table_entry
.
prefix
in
(
'$'
,
'${'
))
and
(
ExtractCatName
(
table_entry
.
descr_str
)
==
'atom'
))):
syntax_err
=
True
if
syntax_err
:
raise
InputError
(
'----------------------------------------------------
\n
'
+
' Syntax error near '
+
ErrorLeader
(
table
[
i
][
0
]
.
srcloc
.
infile
,
table
[
i
][
0
]
.
srcloc
.
lineno
)
+
'
\n
'
' Incorrect "Data Bond List" syntax.
\n
'
+
'Each lines in this section should have this format:
\n\n
'
' $bond:id $atom:id1 $atom:id2
\n
'
+
'----------------------------------------------------
\n
'
+
g_no_check_msg
)
elif
filename
==
'Data Angles'
:
table
=
TableFromTemplate
(
command
.
tmpl_list
,
[[
' '
,
'
\t
'
,
'
\r
'
],
'
\n
'
],
[
True
,
False
])
for
i
in
range
(
0
,
len
(
table
)):
syntax_err
=
False
assert
(
hasattr
(
table
[
i
],
'__len__'
))
if
len
(
table
[
i
])
>
0
:
if
((
len
(
table
[
i
])
>
1
)
and
isinstance
(
table
[
i
][
0
],
TextBlock
)
and
(
len
(
table
[
i
][
0
]
.
text
)
>
0
)
and
(
table
[
i
][
0
]
.
text
==
'#'
)):
pass
else
:
if
len
(
table
[
i
])
<
5
:
syntax_err
=
True
table_entry
=
table
[
i
][
0
]
if
(
not
((
isinstance
(
table_entry
,
VarRef
))
and
(
table_entry
.
prefix
in
(
'$'
,
'${'
))
and
(
ExtractCatName
(
table_entry
.
descr_str
)
==
'angle'
))):
syntax_err
=
True
if
len
(
table
[
i
])
>
1
:
table_entry
=
table
[
i
][
1
]
if
(
not
((
isinstance
(
table_entry
,
VarRef
))
and
(
table_entry
.
prefix
in
(
'@'
,
'@{'
))
and
(
table_entry
.
nptr
.
cat_name
==
'angle'
)
and
(
table_entry
.
nptr
.
cat_node
==
root_node
))):
syntax_err
=
True
if
len
(
table
[
i
])
>
2
:
table_entry
=
table
[
i
][
2
]
if
(
not
((
isinstance
(
table_entry
,
VarRef
))
and
(
table_entry
.
prefix
in
(
'$'
,
'${'
))
and
(
ExtractCatName
(
table_entry
.
descr_str
)
==
'atom'
))):
syntax_err
=
True
if
len
(
table
[
i
])
>
3
:
table_entry
=
table
[
i
][
3
]
if
(
not
((
isinstance
(
table_entry
,
VarRef
))
and
(
table_entry
.
prefix
in
(
'$'
,
'${'
))
and
(
ExtractCatName
(
table_entry
.
descr_str
)
==
'atom'
))):
syntax_err
=
True
if
len
(
table
[
i
])
>
4
:
table_entry
=
table
[
i
][
4
]
if
(
not
((
isinstance
(
table_entry
,
VarRef
))
and
(
table_entry
.
prefix
in
(
'$'
,
'${'
))
and
(
ExtractCatName
(
table_entry
.
descr_str
)
==
'atom'
))):
syntax_err
=
True
if
syntax_err
:
raise
InputError
(
'----------------------------------------------------
\n
'
+
' Syntax error near '
+
ErrorLeader
(
table
[
i
][
0
]
.
srcloc
.
infile
,
table
[
i
][
0
]
.
srcloc
.
lineno
)
+
'
\n
'
' Incorrect "Data Angles" syntax.
\n
'
+
'Each line of the
\"
Data Angles
\"
section should have this format:
\n\n
'
' $angle:id @angle:type $atom:id1 $atom:id2 $atom:id3
\n
'
+
'----------------------------------------------------
\n\n
'
+
g_no_check_msg
)
elif
filename
==
'Data Dihedrals'
:
table
=
TableFromTemplate
(
command
.
tmpl_list
,
[[
' '
,
'
\t
'
,
'
\r
'
],
'
\n
'
],
[
True
,
False
])
for
i
in
range
(
0
,
len
(
table
)):
syntax_err
=
False
assert
(
hasattr
(
table
[
i
],
'__len__'
))
if
len
(
table
[
i
])
>
0
:
if
((
len
(
table
[
i
])
>
1
)
and
isinstance
(
table
[
i
][
0
],
TextBlock
)
and
(
len
(
table
[
i
][
0
]
.
text
)
>
0
)
and
(
table
[
i
][
0
]
.
text
==
'#'
)):
pass
else
:
if
len
(
table
[
i
])
<
6
:
syntax_err
=
True
table_entry
=
table
[
i
][
0
]
if
(
not
((
isinstance
(
table_entry
,
VarRef
))
and
(
table_entry
.
prefix
in
(
'$'
,
'${'
))
and
(
ExtractCatName
(
table_entry
.
descr_str
)
==
'dihedral'
))):
syntax_err
=
True
if
len
(
table
[
i
])
>
1
:
table_entry
=
table
[
i
][
1
]
if
(
not
((
isinstance
(
table_entry
,
VarRef
))
and
(
table_entry
.
prefix
in
(
'@'
,
'@{'
))
and
(
table_entry
.
nptr
.
cat_name
==
'dihedral'
)
and
(
table_entry
.
nptr
.
cat_node
==
root_node
))):
syntax_err
=
True
if
len
(
table
[
i
])
>
2
:
table_entry
=
table
[
i
][
2
]
if
(
not
((
isinstance
(
table_entry
,
VarRef
))
and
(
table_entry
.
prefix
in
(
'$'
,
'${'
))
and
(
ExtractCatName
(
table_entry
.
descr_str
)
==
'atom'
))):
syntax_err
=
True
if
len
(
table
[
i
])
>
3
:
table_entry
=
table
[
i
][
3
]
if
(
not
((
isinstance
(
table_entry
,
VarRef
))
and
(
table_entry
.
prefix
in
(
'$'
,
'${'
))
and
(
ExtractCatName
(
table_entry
.
descr_str
)
==
'atom'
))):
syntax_err
=
True
if
len
(
table
[
i
])
>
4
:
table_entry
=
table
[
i
][
4
]
if
(
not
((
isinstance
(
table_entry
,
VarRef
))
and
(
table_entry
.
prefix
in
(
'$'
,
'${'
))
and
(
ExtractCatName
(
table_entry
.
descr_str
)
==
'atom'
))):
syntax_err
=
True
if
len
(
table
[
i
])
>
5
:
table_entry
=
table
[
i
][
5
]
if
(
not
((
isinstance
(
table_entry
,
VarRef
))
and
(
table_entry
.
prefix
in
(
'$'
,
'${'
))
and
(
ExtractCatName
(
table_entry
.
descr_str
)
==
'atom'
))):
syntax_err
=
True
if
syntax_err
:
raise
InputError
(
'----------------------------------------------------
\n
'
+
' Syntax error near '
+
ErrorLeader
(
table
[
i
][
0
]
.
srcloc
.
infile
,
table
[
i
][
0
]
.
srcloc
.
lineno
)
+
'
\n
'
' Incorrect "Data Dihedrals" syntax.
\n
'
+
'Each line of the
\"
Data Dihedrals
\"
section should have this format:
\n\n
'
' $dihedral:id @dihedral:type $atom:id1 $atom:id2 $atom:id3 $atom:id4
\n
'
+
'----------------------------------------------------
\n
'
+
g_no_check_msg
)
elif
filename
==
'Data Impropers'
:
table
=
TableFromTemplate
(
command
.
tmpl_list
,
[[
' '
,
'
\t
'
,
'
\r
'
],
'
\n
'
],
[
True
,
False
])
for
i
in
range
(
0
,
len
(
table
)):
syntax_err
=
False
assert
(
hasattr
(
table
[
i
],
'__len__'
))
if
len
(
table
[
i
])
>
0
:
if
((
len
(
table
[
i
])
>
1
)
and
isinstance
(
table
[
i
][
0
],
TextBlock
)
and
(
len
(
table
[
i
][
0
]
.
text
)
>
0
)
and
(
table
[
i
][
0
]
.
text
==
'#'
)):
pass
else
:
if
len
(
table
[
i
])
<
6
:
syntax_err
=
True
table_entry
=
table
[
i
][
0
]
if
(
not
((
isinstance
(
table_entry
,
VarRef
))
and
(
table_entry
.
prefix
in
(
'$'
,
'${'
))
and
(
ExtractCatName
(
table_entry
.
descr_str
)
==
'improper'
))):
syntax_err
=
True
if
len
(
table
[
i
])
>
1
:
table_entry
=
table
[
i
][
1
]
if
(
not
((
isinstance
(
table_entry
,
VarRef
))
and
(
table_entry
.
prefix
in
(
'@'
,
'@{'
))
and
(
table_entry
.
nptr
.
cat_name
==
'improper'
)
and
(
table_entry
.
nptr
.
cat_node
==
root_node
))):
syntax_err
=
True
if
len
(
table
[
i
])
>
2
:
table_entry
=
table
[
i
][
2
]
if
(
not
((
isinstance
(
table_entry
,
VarRef
))
and
(
table_entry
.
prefix
in
(
'$'
,
'${'
))
and
(
ExtractCatName
(
table_entry
.
descr_str
)
==
'atom'
))):
syntax_err
=
True
if
len
(
table
[
i
])
>
3
:
table_entry
=
table
[
i
][
3
]
if
(
not
((
isinstance
(
table_entry
,
VarRef
))
and
(
table_entry
.
prefix
in
(
'$'
,
'${'
))
and
(
ExtractCatName
(
table_entry
.
descr_str
)
==
'atom'
))):
syntax_err
=
True
if
len
(
table
[
i
])
>
4
:
table_entry
=
table
[
i
][
4
]
if
(
not
((
isinstance
(
table_entry
,
VarRef
))
and
(
table_entry
.
prefix
in
(
'$'
,
'${'
))
and
(
ExtractCatName
(
table_entry
.
descr_str
)
==
'atom'
))):
syntax_err
=
True
if
len
(
table
[
i
])
>
5
:
table_entry
=
table
[
i
][
5
]
if
(
not
((
isinstance
(
table_entry
,
VarRef
))
and
(
table_entry
.
prefix
in
(
'$'
,
'${'
))
and
(
ExtractCatName
(
table_entry
.
descr_str
)
==
'atom'
))):
syntax_err
=
True
if
syntax_err
:
raise
InputError
(
'----------------------------------------------------
\n
'
+
' Syntax error near '
+
ErrorLeader
(
table
[
i
][
0
]
.
srcloc
.
infile
,
table
[
i
][
0
]
.
srcloc
.
lineno
)
+
'
\n
'
' Incorrect "Data Impropers" syntax.
\n
'
+
'Each line of the
\"
Data Impropers
\"
section should have this format:
\n\n
'
' $improper:id @improper:type $atom:id1 $atom:id2 $atom:id3 $atom:id4
\n
'
+
'----------------------------------------------------
\n
'
+
g_no_check_msg
)
# A simple wildcard is the character "*" on its own.
# These are okay.
# A "compound" wildcard expression is something like
# 5*7 or
# 5* or
# *7 or
# @{bond:A}*@bond:B or
# @{bond:A}* or
# *@bond:B
# LAMMPS allows this but in moltemplate this causes
# unintended side-effects. Check for these now.
if
filename
in
set
([
'Data Bond Coeffs'
,
'Data Angle Coeffs'
,
'Data Dihedral Coeffs'
,
'Data Improper Coeffs'
,
'Data Pair Coeffs'
]):
table
=
TableFromTemplate
(
command
.
tmpl_list
,
[[
' '
,
'
\t
'
,
'
\r
'
],
'
\n
'
],
[
True
,
False
])
for
i
in
range
(
0
,
len
(
table
)):
assert
(
hasattr
(
table
[
i
],
'__len__'
))
if
len
(
table
[
i
])
>
0
:
if
(
isinstance
(
table
[
i
][
0
],
TextBlock
)
and
table
[
i
][
0
]
.
text
==
'*'
):
if
filename
==
'Data Bond Coeffs'
:
data_bond_coeffs_defined
.
add
(
'*'
)
elif
filename
==
'Data Angle Coeffs'
:
data_angle_coeffs_defined
.
add
(
'*'
)
elif
filename
==
'Data Dihedral Coeffs'
:
data_dihedral_coeffs_defined
.
add
(
'*'
)
elif
filename
==
'Data Improper Coeffs'
:
data_improper_coeffs_defined
.
add
(
'*'
)
elif
filename
==
'Data Pair Coeffs'
:
data_pair_coeffs_defined
.
add
((
'*'
,
'*'
))
else
:
compound_wildcard
=
False
if
(
len
(
table
[
i
])
>
1
):
if
hasattr
(
table
[
i
][
0
],
'__len__'
):
ltmpl
=
table
[
i
][
0
]
else
:
ltmpl
=
[
table
[
i
][
0
]]
for
entry
in
ltmpl
:
if
(
isinstance
(
entry
,
TextBlock
)
and
(
'*'
in
entry
.
text
)):
compound_wildcard
=
True
elif
(
isinstance
(
entry
,
VarRef
)
and
(
'*'
in
entry
.
descr_str
)):
compound_wildcard
=
True
if
compound_wildcard
:
raise
InputError
(
'--- Paranoid checking: ---
\n
'
' Possible error near '
+
ErrorLeader
(
entry
.
srcloc
.
infile
,
entry
.
srcloc
.
lineno
)
+
'
\n
'
'The wildcard symbol,
\"
*
\"
, is not recommended within
\"
'
+
filename
+
'
\"
.
\n
'
'It is safer to specify the parameters for each type explicitly.
\n
'
'You CAN use
\"
*
\"
wildcards, but you must disable syntax checking. To get
\n
'
'past this error message, run moltemplate.sh using the
\"
-nocheck
\"
option.
\n
'
)
if
filename
==
'Data Bond Coeffs'
:
# Commenting the next line out. We did this already:
#table = TableFromTemplate(command.tmpl_list,
# [[' ','\t','\r'], '\n'],
# [True, False])
for
i
in
range
(
0
,
len
(
table
)):
if
len
(
table
[
i
])
==
0
:
pass
elif
((
len
(
table
[
i
])
>
1
)
and
isinstance
(
table
[
i
][
0
],
TextBlock
)
and
(
table
[
i
][
0
]
.
text
==
'*'
)):
pass
# we dealt with this case earlier
elif
((
len
(
table
[
i
])
>
1
)
and
isinstance
(
table
[
i
][
0
],
TextBlock
)
and
(
len
(
table
[
i
][
0
]
.
text
)
>
0
)
and
(
table
[
i
][
0
]
.
text
==
'#'
)):
pass
#Ignore comment lines (postprocessing removes them)
elif
(
not
(
isinstance
(
table
[
i
][
0
],
VarRef
)
and
(
table
[
i
][
0
]
.
prefix
in
(
'@'
,
'@{'
))
and
(
table
[
i
][
0
]
.
nptr
.
cat_name
==
'bond'
)
and
(
table
[
i
][
0
]
.
nptr
.
cat_node
==
root_node
))):
raise
InputError
(
'----------------------------------------------------
\n
'
+
' Syntax error near '
+
ErrorLeader
(
table
[
i
][
0
]
.
srcloc
.
infile
,
table
[
i
][
0
]
.
srcloc
.
lineno
)
+
'
\n
'
' Incorrect "Data Bond Coeffs" syntax.
\n
'
' Each line of the
\"
Data Bond Coeffs
\"
section
\n
'
' should have the following syntax:
\n\n
'
+
' @bond:type list-of-parameters...
\n
'
+
'----------------------------------------------------
\n
'
+
g_no_check_msg
)
else
:
data_bond_coeffs_defined
.
add
(
table
[
i
][
0
]
.
binding
)
elif
filename
==
'Data Angle Coeffs'
:
# Commenting the next line out. We did this already:
#table = TableFromTemplate(command.tmpl_list,
# [[' ','\t','\r'], '\n'],
# [True, False])
for
i
in
range
(
0
,
len
(
table
)):
if
len
(
table
[
i
])
==
0
:
pass
elif
((
len
(
table
[
i
])
>
1
)
and
isinstance
(
table
[
i
][
0
],
TextBlock
)
and
(
table
[
i
][
0
]
.
text
==
'*'
)):
pass
# we dealt with this case earlier
elif
((
len
(
table
[
i
])
>
1
)
and
isinstance
(
table
[
i
][
0
],
TextBlock
)
and
(
len
(
table
[
i
][
0
]
.
text
)
>
0
)
and
(
table
[
i
][
0
]
.
text
==
'#'
)):
pass
#Ignore comment lines (postprocessing removes them)
elif
(
not
(
isinstance
(
table
[
i
][
0
],
VarRef
)
and
(
table
[
i
][
0
]
.
prefix
in
(
'@'
,
'@{'
))
and
(
table
[
i
][
0
]
.
nptr
.
cat_name
==
'angle'
)
and
(
table
[
i
][
0
]
.
nptr
.
cat_node
==
root_node
))):
raise
InputError
(
'----------------------------------------------------
\n
'
+
' Syntax error near '
+
ErrorLeader
(
table
[
i
][
0
]
.
srcloc
.
infile
,
table
[
i
][
0
]
.
srcloc
.
lineno
)
+
'
\n
'
' Incorrect "Data Angle Coeffs" syntax.
\n
'
' Each line of the
\"
Data Angle Coeffs
\"
section
\n
'
' should have the following syntax:
\n\n
'
+
' @angle:type list-of-parameters...
\n
'
+
'----------------------------------------------------
\n
'
+
g_no_check_msg
)
else
:
data_angle_coeffs_defined
.
add
(
table
[
i
][
0
]
.
binding
)
elif
filename
==
'Data Dihedral Coeffs'
:
# Commenting the next line out. We did this already:
#table = TableFromTemplate(command.tmpl_list,
# [[' ','\t','\r'], '\n'],
# [True, False])
for
i
in
range
(
0
,
len
(
table
)):
if
len
(
table
[
i
])
==
0
:
pass
elif
((
len
(
table
[
i
])
>
1
)
and
isinstance
(
table
[
i
][
0
],
TextBlock
)
and
(
table
[
i
][
0
]
.
text
==
'*'
)):
pass
# we dealt with this case earlier
elif
((
len
(
table
[
i
])
>
1
)
and
isinstance
(
table
[
i
][
0
],
TextBlock
)
and
(
len
(
table
[
i
][
0
]
.
text
)
>
0
)
and
(
table
[
i
][
0
]
.
text
==
'#'
)):
pass
#Ignore comment lines (postprocessing removes them)
elif
(
not
(
isinstance
(
table
[
i
][
0
],
VarRef
)
and
(
table
[
i
][
0
]
.
prefix
in
(
'@'
,
'@{'
))
and
(
table
[
i
][
0
]
.
nptr
.
cat_name
==
'dihedral'
)
and
(
table
[
i
][
0
]
.
nptr
.
cat_node
==
root_node
))):
raise
InputError
(
'----------------------------------------------------
\n
'
+
' Syntax error near '
+
ErrorLeader
(
table
[
i
][
0
]
.
srcloc
.
infile
,
table
[
i
][
0
]
.
srcloc
.
lineno
)
+
'
\n
'
' Incorrect "Data Dihedral Coeffs" syntax.
\n
'
' Each line of the
\"
Data Dihedral Coeffs
\"
section
\n
'
' should have the following syntax:
\n\n
'
+
' @dihedral:type list-of-parameters...
\n
'
+
'----------------------------------------------------
\n
'
+
g_no_check_msg
)
else
:
data_dihedral_coeffs_defined
.
add
(
table
[
i
][
0
]
.
binding
)
elif
filename
==
'Data Improper Coeffs'
:
# Commenting the next line out. We did this already:
#table = TableFromTemplate(command.tmpl_list,
# [[' ','\t','\r'], '\n'],
# [True, False])
for
i
in
range
(
0
,
len
(
table
)):
if
len
(
table
[
i
])
==
0
:
pass
elif
((
len
(
table
[
i
])
>
1
)
and
isinstance
(
table
[
i
][
0
],
TextBlock
)
and
(
table
[
i
][
0
]
.
text
==
'*'
)):
pass
# we dealt with this case earlier
elif
((
len
(
table
[
i
])
>
1
)
and
isinstance
(
table
[
i
][
0
],
TextBlock
)
and
(
len
(
table
[
i
][
0
]
.
text
)
>
0
)
and
(
table
[
i
][
0
]
.
text
==
'#'
)):
pass
#Ignore comment lines (postprocessing removes them)
elif
(
not
(
isinstance
(
table
[
i
][
0
],
VarRef
)
and
(
table
[
i
][
0
]
.
prefix
in
(
'@'
,
'@{'
))
and
(
table
[
i
][
0
]
.
nptr
.
cat_name
==
'improper'
)
and
(
table
[
i
][
0
]
.
nptr
.
cat_node
==
root_node
))):
raise
InputError
(
'----------------------------------------------------
\n
'
+
' Syntax error near '
+
ErrorLeader
(
table
[
i
][
0
]
.
srcloc
.
infile
,
table
[
i
][
0
]
.
srcloc
.
lineno
)
+
'
\n
'
' Incorrect "Data Improper Coeffs" syntax.
\n
'
' Each line of the
\"
Data Improper Coeffs
\"
section
\n
'
' should have the following syntax:
\n\n
'
+
' @improper:type list-of-parameters...
\n
'
+
'----------------------------------------------------
\n
'
+
g_no_check_msg
)
else
:
data_improper_coeffs_defined
.
add
(
table
[
i
][
0
]
.
binding
)
elif
filename
==
'Data Pair Coeffs'
:
# Commenting the next line out. We did this already:
#table = TableFromTemplate(command.tmpl_list,
# [[' ','\t','\r'], '\n'],
# [True, False])
for
i
in
range
(
0
,
len
(
table
)):
if
len
(
table
[
i
])
==
0
:
pass
elif
((
len
(
table
[
i
])
>
0
)
and
isinstance
(
table
[
i
][
0
],
TextBlock
)
and
(
table
[
i
][
0
]
.
text
==
'*'
)):
pass
# we dealt with this case earlier
elif
((
len
(
table
[
i
])
>
0
)
and
isinstance
(
table
[
i
][
0
],
TextBlock
)
and
(
len
(
table
[
i
][
0
]
.
text
)
>
0
)
and
(
table
[
i
][
0
]
.
text
==
'#'
)):
pass
#Ignore comment lines (postprocessing removes them)
elif
(
not
((
len
(
table
[
i
])
>
0
)
and
isinstance
(
table
[
i
][
0
],
VarRef
)
and
(
table
[
i
][
0
]
.
prefix
in
(
'@'
,
'@{'
))
and
(
table
[
i
][
0
]
.
nptr
.
cat_name
==
'atom'
)
and
(
table
[
i
][
0
]
.
nptr
.
cat_node
==
root_node
))):
raise
InputError
(
'----------------------------------------------------
\n
'
+
' Syntax error near '
+
ErrorLeader
(
table
[
i
][
0
]
.
srcloc
.
infile
,
table
[
i
][
0
]
.
srcloc
.
lineno
)
+
'
\n
'
' Incorrect "Data Pair Coeffs" syntax.
\n
'
' Each line of the
\"
Data Pair Coeffs
\"
section
\n
'
' should have the following syntax:
\n\n
'
+
' @atom:type list-of-parameters...
\n
'
+
'----------------------------------------------------
\n
'
+
g_no_check_msg
)
else
:
data_pair_coeffs_defined
.
add
((
table
[
i
][
0
]
.
binding
,
table
[
i
][
0
]
.
binding
))
elif
filename
==
'Data Bonds By Type'
:
table
=
TableFromTemplate
(
command
.
tmpl_list
,
[[
' '
,
'
\t
'
,
'
\r
'
],
'
\n
'
],
[
True
,
False
])
for
i
in
range
(
0
,
len
(
table
)):
if
len
(
table
[
i
])
==
0
:
pass
elif
((
len
(
table
[
i
])
>
1
)
and
isinstance
(
table
[
i
][
0
],
TextBlock
)
and
(
len
(
table
[
i
][
0
]
.
text
)
>
0
)
and
(
table
[
i
][
0
]
.
text
==
'#'
)):
pass
#Ignore comment lines (postprocessing removes them)
elif
(
not
((
len
(
table
[
i
])
>=
3
)
and
isinstance
(
table
[
i
][
0
],
VarRef
)
and
(
table
[
i
][
0
]
.
prefix
in
(
'@'
,
'@{'
))
and
(
table
[
i
][
0
]
.
nptr
.
cat_name
==
'bond'
)
and
(
table
[
i
][
0
]
.
nptr
.
cat_node
==
root_node
))):
raise
InputError
(
'----------------------------------------------------
\n
'
+
' Syntax error near '
+
ErrorLeader
(
table
[
i
][
0
]
.
srcloc
.
infile
,
table
[
i
][
0
]
.
srcloc
.
lineno
)
+
'
\n
'
' Incorrect
\"
Data Bonds By Type
\"
syntax.
\n
'
' Each line of the
\"
Data Bonds By Type
\"
section should begin with an
\n
'
' @bond:type variable followed by 2 atom types.
\n
'
+
'----------------------------------------------------
\n
'
+
g_no_check_msg
)
elif
filename
==
'Data Angles By Type'
:
table
=
TableFromTemplate
(
command
.
tmpl_list
,
[[
' '
,
'
\t
'
,
'
\r
'
],
'
\n
'
],
[
True
,
False
])
for
i
in
range
(
0
,
len
(
table
)):
if
len
(
table
[
i
])
==
0
:
pass
elif
((
len
(
table
[
i
])
>
1
)
and
isinstance
(
table
[
i
][
0
],
TextBlock
)
and
(
len
(
table
[
i
][
0
]
.
text
)
>
0
)
and
(
table
[
i
][
0
]
.
text
==
'#'
)):
pass
#Ignore comment lines (postprocessing removes them)
elif
(
not
((
len
(
table
[
i
])
>=
4
)
and
isinstance
(
table
[
i
][
0
],
VarRef
)
and
(
table
[
i
][
0
]
.
prefix
in
(
'@'
,
'@{'
))
and
(
table
[
i
][
0
]
.
nptr
.
cat_name
==
'angle'
)
and
(
table
[
i
][
0
]
.
nptr
.
cat_node
==
root_node
))):
raise
InputError
(
'----------------------------------------------------
\n
'
+
' Syntax error near '
+
ErrorLeader
(
table
[
i
][
0
]
.
srcloc
.
infile
,
table
[
i
][
0
]
.
srcloc
.
lineno
)
+
'
\n
'
' Incorrect
\"
Data Angles By Type
\"
syntax.
\n
'
' Each line of the
\"
Data Angles By Type
\"
section should begin with an
\n
'
' @angle:type variable followed by 3 atom types (and 2 optional bond types).
\n
'
+
'----------------------------------------------------
\n
'
+
g_no_check_msg
)
elif
filename
==
'Data Dihedrals By Type'
:
table
=
TableFromTemplate
(
command
.
tmpl_list
,
[[
' '
,
'
\t
'
,
'
\r
'
],
'
\n
'
],
[
True
,
False
])
for
i
in
range
(
0
,
len
(
table
)):
if
len
(
table
[
i
])
==
0
:
pass
elif
((
len
(
table
[
i
])
>
1
)
and
isinstance
(
table
[
i
][
0
],
TextBlock
)
and
(
len
(
table
[
i
][
0
]
.
text
)
>
0
)
and
(
table
[
i
][
0
]
.
text
==
'#'
)):
pass
#Ignore comment lines (postprocessing removes them)
elif
(
not
((
len
(
table
[
i
])
>=
5
)
and
isinstance
(
table
[
i
][
0
],
VarRef
)
and
(
table
[
i
][
0
]
.
prefix
in
(
'@'
,
'@{'
))
and
(
table
[
i
][
0
]
.
nptr
.
cat_name
==
'dihedral'
)
and
(
table
[
i
][
0
]
.
nptr
.
cat_node
==
root_node
))):
raise
InputError
(
'----------------------------------------------------
\n
'
+
' Syntax error near '
+
ErrorLeader
(
table
[
i
][
0
]
.
srcloc
.
infile
,
table
[
i
][
0
]
.
srcloc
.
lineno
)
+
'
\n
'
' Incorrect
\"
Data Dihedrals By Type
\"
syntax.
\n
'
' Each line of the
\"
Data Dihedrals By Type
\"
section should begin with a
\n\n
'
' @dihedral:type variable followed by 4 atom types (and 3 optional bond types).
\n
'
+
'----------------------------------------------------
\n
'
+
g_no_check_msg
)
elif
filename
==
'Data Impropers By Type'
:
table
=
TableFromTemplate
(
command
.
tmpl_list
,
[[
' '
,
'
\t
'
,
'
\r
'
],
'
\n
'
],
[
True
,
False
])
for
i
in
range
(
0
,
len
(
table
)):
if
len
(
table
[
i
])
==
0
:
pass
elif
((
len
(
table
[
i
])
>
1
)
and
isinstance
(
table
[
i
][
0
],
TextBlock
)
and
(
len
(
table
[
i
][
0
]
.
text
)
>
0
)
and
(
table
[
i
][
0
]
.
text
==
'#'
)):
pass
#Ignore comment lines (postprocessing removes them)
elif
(
not
((
len
(
table
[
i
])
>=
5
)
and
isinstance
(
table
[
i
][
0
],
VarRef
)
and
(
table
[
i
][
0
]
.
prefix
in
(
'@'
,
'@{'
))
and
(
table
[
i
][
0
]
.
nptr
.
cat_name
==
'improper'
)
and
(
table
[
i
][
0
]
.
nptr
.
cat_node
==
root_node
))):
raise
InputError
(
'----------------------------------------------------
\n
'
+
' Syntax error near '
+
ErrorLeader
(
table
[
i
][
0
]
.
srcloc
.
infile
,
table
[
i
][
0
]
.
srcloc
.
lineno
)
+
'
\n
'
' Incorrect
\"
Data Impropers By Type
\"
syntax.
\n
'
' Each line of the
\"
Data Impropers By Type
\"
section should begin with an
\n\n
'
' @improper:type variable followed by 4 atom types (and 3 optional bond types).
\n
'
+
'----------------------------------------------------
\n
'
+
g_no_check_msg
)
# Recursively invoke AssignVarPtrs() on all (non-leaf) child nodes:
for
child
in
context_node
.
children
:
CheckSyntaxStatic
(
child
,
root_node
,
atom_column_names
,
data_pair_coeffs_defined
,
data_bond_coeffs_defined
,
data_angle_coeffs_defined
,
data_dihedral_coeffs_defined
,
data_improper_coeffs_defined
,
in_pair_coeffs_defined
,
in_bond_coeffs_defined
,
in_angle_coeffs_defined
,
in_dihedral_coeffs_defined
,
in_improper_coeffs_defined
,
search_instance_commands
)
def
CheckInFileSyntax
(
tmpl_list
,
root_node
,
pair_coeffs_defined
,
bond_coeffs_defined
,
angle_coeffs_defined
,
dihedral_coeffs_defined
,
improper_coeffs_defined
):
table
=
TableFromTemplate
(
tmpl_list
,
[[
' '
,
'
\t
'
,
'
\r
'
],
'
\n
'
],
[
True
,
False
])
for
i
in
range
(
0
,
len
(
table
)):
assert
(
hasattr
(
table
[
i
],
'__len__'
))
if
len
(
table
[
i
])
>
0
:
if
((
isinstance
(
table
[
i
][
0
],
TextBlock
))
and
(
table
[
i
][
0
]
.
text
in
set
([
'bond_coeff'
,
'angle_coeff'
,
'dihedral_coeff'
,
'improper_coeff'
]))):
if
len
(
table
[
i
])
>
1
:
# if not deal with error later
if
(
isinstance
(
table
[
i
][
1
],
TextBlock
)
and
table
[
i
][
1
]
.
text
==
'*'
):
if
table
[
i
][
0
]
.
text
==
'bond_coeff'
:
bond_coeffs_defined
.
add
(
'*'
)
elif
table
[
i
][
0
]
.
text
==
'angle_coeff'
:
angle_coeffs_defined
.
add
(
'*'
)
elif
table
[
i
][
0
]
.
text
==
'dihedral_coeff'
:
dihedral_coeffs_defined
.
add
(
'*'
)
elif
table
[
i
][
0
]
.
text
==
'improper_coeff'
:
improper_coeffs_defined
.
add
(
'*'
)
else
:
compound_wildcard
=
False
if
(
len
(
table
[
i
])
>
1
):
if
hasattr
(
table
[
i
][
1
],
'__len__'
):
ltmpl
=
table
[
i
][
1
]
else
:
ltmpl
=
[
table
[
i
][
1
]]
for
entry
in
ltmpl
:
if
(
isinstance
(
entry
,
TextBlock
)
and
(
'*'
in
entry
.
text
)):
compound_wildcard
=
True
elif
(
isinstance
(
entry
,
VarRef
)
and
(
'*'
in
entry
.
descr_str
)):
compound_wildcard
=
True
if
compound_wildcard
:
raise
InputError
(
'---- Paranoid checking: ---
\n
'
' Possible error near '
+
ErrorLeader
(
entry
.
srcloc
.
infile
,
entry
.
srcloc
.
lineno
)
+
'
\n
'
'The wildcard symbol,
\"
*
\"
, is not recommended within a
\"
'
+
table
[
i
][
0
]
.
text
+
'
\"
.
\n
'
'command. It is safer to specify the parameters for each bond type explicitly.
\n
'
'You CAN use
\"
*
\"
wildcards, but you must disable syntax checking. To get
\n
'
'past this error message, run moltemplate.sh using the
\"
-nocheck
\"
option.
\n
'
)
if
((
isinstance
(
table
[
i
][
0
],
TextBlock
))
and
((
table
[
i
][
0
]
.
text
.
lower
()
==
'bondcoeff'
)
or
(
table
[
i
][
0
]
.
text
.
lower
()
==
'bond_coeff'
))):
if
table
[
i
][
0
]
.
text
!=
'bond_coeff'
:
raise
InputError
(
'----------------------------------------------------
\n
'
+
' Spelling error near '
+
ErrorLeader
(
table
[
i
][
0
]
.
srcloc
.
infile
,
table
[
i
][
0
]
.
srcloc
.
lineno
)
+
'
\n
'
' Use
\"
bond_coeff
\"
, not
\"
'
+
table
[
i
][
0
]
.
text
+
'
\"\n
'
+
'----------------------------------------------------
\n
'
+
g_no_check_msg
)
if
((
len
(
table
[
i
])
>
1
)
and
isinstance
(
table
[
i
][
1
],
TextBlock
)
and
(
table
[
i
][
1
]
.
text
==
'*'
)):
pass
# we dealt with this case earlier
elif
(
not
((
len
(
table
[
i
])
>
1
)
and
(
isinstance
(
table
[
i
][
1
],
VarRef
))
and
(
table
[
i
][
1
]
.
prefix
in
(
'@'
,
'@{'
))
and
(
table
[
i
][
1
]
.
nptr
.
cat_name
==
'bond'
)
and
(
table
[
i
][
1
]
.
nptr
.
cat_node
==
root_node
))):
raise
InputError
(
'----------------------------------------------------
\n
'
+
' Syntax error near '
+
ErrorLeader
(
table
[
i
][
0
]
.
srcloc
.
infile
,
table
[
i
][
0
]
.
srcloc
.
lineno
)
+
'
\n
'
' Invalid
\"
bond_coeff
\"
command.
\n\n
'
+
' Each
\"
bond_coeff
\"
command should have the following syntax:
\n\n
'
+
' bond_coeff @bond:type [optional style] list-of-parameters...
\n
'
+
'----------------------------------------------------
\n\n
'
+
g_no_check_msg
)
else
:
bond_coeffs_defined
.
add
(
table
[
i
][
1
]
.
binding
)
if
((
isinstance
(
table
[
i
][
0
],
TextBlock
))
and
((
table
[
i
][
0
]
.
text
.
lower
()
==
'anglecoeff'
)
or
(
table
[
i
][
0
]
.
text
.
lower
()
==
'angle_coeff'
))):
if
table
[
i
][
0
]
.
text
!=
'angle_coeff'
:
raise
InputError
(
'----------------------------------------------------
\n
'
+
' Spelling error near '
+
ErrorLeader
(
table
[
i
][
0
]
.
srcloc
.
infile
,
table
[
i
][
0
]
.
srcloc
.
lineno
)
+
'
\n
'
' Use
\"
angle_coeff
\"
, not
\"
'
+
table
[
i
][
0
]
.
text
+
'
\"\n
'
+
'----------------------------------------------------
\n
'
+
g_no_check_msg
)
if
((
len
(
table
[
i
])
>
1
)
and
isinstance
(
table
[
i
][
1
],
TextBlock
)
and
(
table
[
i
][
1
]
.
text
==
'*'
)):
pass
# we dealt with this case earlier
elif
(
not
((
len
(
table
[
i
])
>
1
)
and
(
isinstance
(
table
[
i
][
1
],
VarRef
))
and
(
table
[
i
][
1
]
.
prefix
in
(
'@'
,
'@{'
))
and
(
table
[
i
][
1
]
.
nptr
.
cat_name
==
'angle'
)
and
(
table
[
i
][
1
]
.
nptr
.
cat_node
==
root_node
))):
raise
InputError
(
'----------------------------------------------------
\n
'
+
' Syntax error near '
+
ErrorLeader
(
table
[
i
][
0
]
.
srcloc
.
infile
,
table
[
i
][
0
]
.
srcloc
.
lineno
)
+
'
\n
'
' Invalid
\"
angle_coeff
\"
command.
\n\n
'
+
' Each
\"
angle_coeff
\"
command should have the following syntax:
\n\n
'
+
' angle_coeff @angle:type [optional style] list-of-parameters...
\n
'
+
'----------------------------------------------------
\n\n
'
+
g_no_check_msg
)
else
:
angle_coeffs_defined
.
add
(
table
[
i
][
1
]
.
binding
)
if
((
isinstance
(
table
[
i
][
0
],
TextBlock
))
and
((
table
[
i
][
0
]
.
text
.
lower
()
==
'dihedralcoeff'
)
or
(
table
[
i
][
0
]
.
text
.
lower
()
==
'dihedral_coeff'
))):
if
table
[
i
][
0
]
.
text
!=
'dihedral_coeff'
:
raise
InputError
(
'----------------------------------------------------
\n
'
+
' Spelling error near '
+
ErrorLeader
(
table
[
i
][
0
]
.
srcloc
.
infile
,
table
[
i
][
0
]
.
srcloc
.
lineno
)
+
'
\n
'
' Use
\"
dihedral_coeff
\"
, not
\"
'
+
table
[
i
][
0
]
.
text
+
'
\"\n
'
+
'----------------------------------------------------
\n
'
+
g_no_check_msg
)
if
((
len
(
table
[
i
])
>
1
)
and
isinstance
(
table
[
i
][
1
],
TextBlock
)
and
(
table
[
i
][
1
]
.
text
==
'*'
)):
pass
# we dealt with this case earlier
elif
(
not
((
len
(
table
[
i
])
>
1
)
and
(
isinstance
(
table
[
i
][
1
],
VarRef
))
and
(
table
[
i
][
1
]
.
prefix
in
(
'@'
,
'@{'
))
and
(
table
[
i
][
1
]
.
nptr
.
cat_name
==
'dihedral'
)
and
(
table
[
i
][
1
]
.
nptr
.
cat_node
==
root_node
))):
raise
InputError
(
'----------------------------------------------------
\n
'
+
' Syntax error near '
+
ErrorLeader
(
table
[
i
][
0
]
.
srcloc
.
infile
,
table
[
i
][
0
]
.
srcloc
.
lineno
)
+
'
\n
'
' Invalid
\"
dihedral_coeff
\"
command.
\n\n
'
+
' Each
\"
dihedral_coeff
\"
command should have the following syntax:
\n\n
'
+
' dihedral_coeff @dihedral:type [optional style] list-of-parameters...
\n
'
+
'----------------------------------------------------
\n\n
'
+
g_no_check_msg
)
else
:
dihedral_coeffs_defined
.
add
(
table
[
i
][
1
]
.
binding
)
if
((
isinstance
(
table
[
i
][
0
],
TextBlock
))
and
((
table
[
i
][
0
]
.
text
.
lower
()
==
'impropercoeff'
)
or
(
table
[
i
][
0
]
.
text
.
lower
()
==
'improper_coeff'
))):
if
table
[
i
][
0
]
.
text
!=
'improper_coeff'
:
raise
InputError
(
'----------------------------------------------------
\n
'
+
' Spelling error near '
+
ErrorLeader
(
table
[
i
][
0
]
.
srcloc
.
infile
,
table
[
i
][
0
]
.
srcloc
.
lineno
)
+
'
\n
'
' Use
\"
improper_coeff
\"
, not
\"
'
+
table
[
i
][
0
]
.
text
+
'
\"\n
'
+
'----------------------------------------------------
\n
'
+
g_no_check_msg
)
if
((
len
(
table
[
i
])
>
1
)
and
isinstance
(
table
[
i
][
1
],
TextBlock
)
and
(
table
[
i
][
1
]
.
text
==
'*'
)):
pass
# we dealt with this case earlier
elif
(
not
((
len
(
table
[
i
])
>
1
)
and
(
isinstance
(
table
[
i
][
1
],
VarRef
))
and
(
table
[
i
][
1
]
.
prefix
in
(
'@'
,
'@{'
))
and
(
table
[
i
][
1
]
.
nptr
.
cat_name
==
'improper'
)
and
(
table
[
i
][
1
]
.
nptr
.
cat_node
==
root_node
))):
raise
InputError
(
'----------------------------------------------------
\n
'
+
' Syntax error near '
+
ErrorLeader
(
table
[
i
][
0
]
.
srcloc
.
infile
,
table
[
i
][
0
]
.
srcloc
.
lineno
)
+
'
\n
'
' Invalid
\"
improper_coeff
\"
command.
\n\n
'
+
' Each
\"
improper_coeff
\"
command should have the following syntax:
\n\n
'
+
' improper_coeff @improper:type [optional style] list-of-parameters...
\n
'
+
'----------------------------------------------------
\n\n
'
+
g_no_check_msg
)
else
:
improper_coeffs_defined
.
add
(
table
[
i
][
1
]
.
binding
)
elif
((
isinstance
(
table
[
i
][
0
],
TextBlock
))
and
((
table
[
i
][
0
]
.
text
.
lower
()
==
'paircoeff'
)
or
(
table
[
i
][
0
]
.
text
.
lower
()
==
'pair_coeff'
))):
if
table
[
i
][
0
]
.
text
!=
'pair_coeff'
:
raise
InputError
(
'----------------------------------------------------
\n
'
+
' Spelling error near '
+
ErrorLeader
(
table
[
i
][
0
]
.
srcloc
.
infile
,
table
[
i
][
0
]
.
srcloc
.
lineno
)
+
'
\n
'
' Use
\"
pair_coeff
\"
, not
\"
'
+
table
[
i
][
0
]
.
text
+
'
\"\n
'
+
'----------------------------------------------------
\n
'
+
g_no_check_msg
)
if
len
(
table
[
i
])
>
2
:
# if not, deal with error later
if
((
isinstance
(
table
[
i
][
1
],
TextBlock
)
and
(
table
[
i
][
1
]
.
text
==
'*'
))
and
(
isinstance
(
table
[
i
][
1
],
TextBlock
)
and
(
table
[
i
][
1
]
.
text
==
'*'
))):
pair_coeffs_defined
.
add
((
'*'
,
'*'
))
else
:
compound_wildcard
=
False
assert
(
len
(
table
[
i
])
>
1
)
if
hasattr
(
table
[
i
][
1
],
'__len__'
):
ltmpl
=
table
[
i
][
1
]
else
:
ltmpl
=
[
table
[
i
][
1
]]
for
entry
in
ltmpl
:
if
(
isinstance
(
entry
,
TextBlock
)
and
(
'*'
in
entry
.
text
)):
compound_wildcard
=
True
elif
(
isinstance
(
entry
,
VarRef
)
and
(
'*'
in
entry
.
descr_str
)):
compound_wildcard
=
True
if
hasattr
(
table
[
i
][
2
],
'__len__'
):
ltmpl
=
table
[
i
][
2
]
else
:
ltmpl
=
[
table
[
i
][
2
]]
for
entry
in
ltmpl
:
if
(
isinstance
(
entry
,
TextBlock
)
and
(
'*'
in
entry
.
text
)):
compound_wildcard
=
True
elif
(
isinstance
(
entry
,
VarRef
)
and
(
'*'
in
entry
.
descr_str
)):
compound_wildcard
=
True
if
compound_wildcard
:
raise
InputError
(
'---- Paranoid checking: ---
\n
'
' Possible error near '
+
ErrorLeader
(
entry
.
srcloc
.
infile
,
entry
.
srcloc
.
lineno
)
+
'
\n
'
'The wildcard symbol,
\"
*
\"
, is not recommended within a
\"
pair_coeff
\"
command.
\n
'
'It is safer to specify the parameters for each bond type explicitly.
\n
'
'You CAN use
\"
*
\"
wildcards, but you must disable syntax checking. To get
\n
'
'past this error message, run moltemplate.sh using the
\"
-nocheck
\"
option.
\n
'
)
if
((
len
(
table
[
i
])
>
2
)
and
(
isinstance
(
table
[
i
][
1
],
TextBlock
)
and
(
table
[
i
][
1
]
.
text
==
'*'
))
and
(
isinstance
(
table
[
i
][
2
],
TextBlock
)
and
(
table
[
i
][
2
]
.
text
==
'*'
))):
pass
# we dealt with this case earlier
elif
(
not
((
len
(
table
[
i
])
>
2
)
and
(
isinstance
(
table
[
i
][
1
],
VarRef
))
and
(
table
[
i
][
1
]
.
prefix
in
(
'@'
,
'@{'
))
and
(
table
[
i
][
1
]
.
nptr
.
cat_name
==
'atom'
)
and
(
table
[
i
][
1
]
.
nptr
.
cat_node
==
root_node
)
and
(
isinstance
(
table
[
i
][
2
],
VarRef
))
and
(
table
[
i
][
2
]
.
prefix
in
(
'@'
,
'@{'
))
and
(
table
[
i
][
2
]
.
nptr
.
cat_name
==
'atom'
)
and
(
table
[
i
][
2
]
.
nptr
.
cat_node
==
root_node
))):
raise
InputError
(
'----------------------------------------------------
\n
'
+
' Syntax error near '
+
ErrorLeader
(
table
[
i
][
0
]
.
srcloc
.
infile
,
table
[
i
][
0
]
.
srcloc
.
lineno
)
+
'
\n
'
' Invalid
\"
pair_coeff
\"
command.
\n\n
'
+
' Each
\"
pair_coeff
\"
command should have the following syntax:
\n\n
'
+
' pair_coeff @atom:typeI @atom:typeJ [optional style] list-of-parameters...
\n
'
+
'----------------------------------------------------
\n\n
'
+
g_no_check_msg
)
else
:
pair_coeffs_defined
.
add
((
table
[
i
][
1
]
.
binding
,
table
[
i
][
2
]
.
binding
))
def
LttreeCheckParseArgs
(
argv
,
settings
):
LttreeParseArgs
(
argv
,
settings
)
if
__name__
==
"__main__"
:
# Instantiate the lexer we will be using.
# (The lexer's __init__() function requires an openned file.
# Assuming __name__ == "__main__", then the name of that file should
# be the last remaining (unprocessed) argument in the argument list.)
if
len
(
argv
)
==
1
:
raise
InputError
(
'Error: This program requires at least one argument
\n
'
' the name of a file containing ttree template commands
\n
'
)
elif
len
(
argv
)
==
2
:
settings
.
infile
=
argv
[
1
]
try
:
settings
.
lex
=
TemplateLexer
(
open
(
settings
.
infile
,
'r'
),
settings
.
infile
)
# Parse text from file
except
IOError
:
sys
.
stderr
.
write
(
'Error: unable to open file
\n
'
'
\"
'
+
settings
.
infile
+
'
\"\n
'
' for reading.
\n
'
)
sys
.
exit
(
1
)
del
(
argv
[
1
:
2
])
else
:
# if there are more than 2 remaining arguments,
problem_args
=
[
'
\"
'
+
arg
+
'
\"
'
for
arg
in
argv
[
1
:]]
raise
InputError
(
'Syntax Error('
+
g_program_name
+
'):
\n\n
'
' Unrecognized argument.
\n
'
' (That or there is some other problem with the argument list.)
\n
'
' The problem begins with these arguments:
\n
'
' '
+
(
' '
.
join
(
problem_args
))
+
'
\n\n
'
' (The actual problem may be earlier in the argument list.
\n
'
' If these arguments are source files, then keep in mind
\n
'
' that this program can not parse multiple source files.)
\n
'
' Check the syntax of the entire argument list.
\n
'
)
####### control flow begins here: #######
if
__name__
==
"__main__"
:
g_program_name
=
__file__
.
split
(
'/'
)[
-
1
]
# = 'lttree_check.py'
g_version_str
=
'0.73'
g_date_str
=
'2013-8-06'
sys
.
stderr
.
write
(
g_program_name
+
' v'
+
g_version_str
+
' '
+
g_date_str
+
'
\n
'
)
try
:
# Parse the argument list and instantiate the lexer we will be using:
#settings = BasicUISettings()
#BasicUIParseArgs(sys.argv, settings)
settings
=
LttreeSettings
()
LttreeCheckParseArgs
(
sys
.
argv
,
settings
)
# Invoke syntax checker pass:
# This first check only checks for very simple mistakes
# (mispelled versions of standard files or variable names).
CheckSyntaxCheap
(
settings
.
lex
)
settings
.
lex
.
instream
.
close
()
# Now read the file again.
# This time parse it using StaticObj.ReadTemplate().
# (This will allow us to check for deeper problems.)
del
settings
.
lex
settings
.
lex
=
TemplateLexer
(
open
(
settings
.
infile
,
'r'
),
settings
.
infile
)
static_tree_root
=
StaticObj
(
''
,
None
)
# The root of the static tree
# has name '' (equivalent to '/')
sys
.
stderr
.
write
(
g_program_name
+
': parsing the class definitions...'
)
static_tree_root
.
Parse
(
settings
.
lex
)
sys
.
stderr
.
write
(
' done
\n
'
+
g_program_name
+
': looking up classes...'
)
static_tree_root
.
LookupStaticRefs
()
sys
.
stderr
.
write
(
' done
\n
'
+
g_program_name
+
': looking up @variables...'
)
AssignVarPtrs
(
static_tree_root
,
search_instance_commands
=
False
)
AssignVarPtrs
(
static_tree_root
,
search_instance_commands
=
True
)
sys
.
stderr
.
write
(
' done
\n
'
)
#sys.stderr.write(' done\n\nclass_def_tree = ' + str(static_tree_root) + '\n\n')
data_pair_coeffs_defined
=
set
([])
data_bond_coeffs_defined
=
set
([])
data_angle_coeffs_defined
=
set
([])
data_dihedral_coeffs_defined
=
set
([])
data_improper_coeffs_defined
=
set
([])
in_pair_coeffs_defined
=
set
([])
in_bond_coeffs_defined
=
set
([])
in_angle_coeffs_defined
=
set
([])
in_dihedral_coeffs_defined
=
set
([])
in_improper_coeffs_defined
=
set
([])
# Now check the static syntax
# Here we check the contents of the the "write_once()" commands:
CheckSyntaxStatic
(
static_tree_root
,
static_tree_root
,
settings
.
column_names
,
data_pair_coeffs_defined
,
data_bond_coeffs_defined
,
data_angle_coeffs_defined
,
data_dihedral_coeffs_defined
,
data_improper_coeffs_defined
,
in_pair_coeffs_defined
,
in_bond_coeffs_defined
,
in_angle_coeffs_defined
,
in_dihedral_coeffs_defined
,
in_improper_coeffs_defined
,
search_instance_commands
=
False
)
# Here we check the contents of the the "write()" commands:
CheckSyntaxStatic
(
static_tree_root
,
static_tree_root
,
settings
.
column_names
,
data_pair_coeffs_defined
,
data_bond_coeffs_defined
,
data_angle_coeffs_defined
,
data_dihedral_coeffs_defined
,
data_improper_coeffs_defined
,
in_pair_coeffs_defined
,
in_bond_coeffs_defined
,
in_angle_coeffs_defined
,
in_dihedral_coeffs_defined
,
in_improper_coeffs_defined
,
search_instance_commands
=
True
)
if
'bond'
in
static_tree_root
.
categories
:
if
((
len
(
data_bond_coeffs_defined
)
>
0
)
and
(
len
(
in_bond_coeffs_defined
)
>
0
)):
raise
InputError
(
'---------------------------------------------------------------------
\n
'
+
' Syntax error: You can EITHER use
\"
bond_coeff
\"
commands
\n
'
+
' OR you can have a
\"
Data Bond Coeffs
\"
section.
\n
'
+
' LAMMPS will not allow both (...as of late 2012)
\n
'
+
'---------------------------------------------------------------------
\n
'
+
g_no_check_msg
)
#' If this is no longer true, to override this error message you must\n'+
#' disable error checking by running moltemplate with the -nocheck option.\n')
if
len
(
data_bond_coeffs_defined
)
>
0
:
bond_coeffs_defined
=
data_bond_coeffs_defined
else
:
bond_coeffs_defined
=
in_bond_coeffs_defined
bond_bindings
=
static_tree_root
.
categories
[
'bond'
]
.
bindings
for
nd
,
bond_binding
in
bond_bindings
.
items
():
if
not
nd
.
IsDeleted
():
if
((
not
(
bond_binding
in
bond_coeffs_defined
))
and
(
not
HasWildCard
(
bond_binding
.
full_name
))
and
(
not
(
'*'
in
bond_coeffs_defined
))):
raise
InputError
(
'---------------------------------------------------------------------
\n
'
+
' Syntax error: Missing bond coeff.
\n\n
'
+
' No coeffs for the
\"
'
+
bond_binding
.
full_name
+
'
\"
bond type have been
\n
'
+
'defined, but a reference to that bond type was discovered
\n
'
+
'near '
+
ErrorLeader
(
bond_binding
.
refs
[
0
]
.
srcloc
.
infile
,
bond_binding
.
refs
[
0
]
.
srcloc
.
lineno
)
+
'. Check this file and also check
\n
'
'your
\"
bond_coeff
\"
commands or your
\"
Data Bond Coeffs" section.
\n
'
'---------------------------------------------------------------------
\n
'
+
g_no_check_msg
)
if
'angle'
in
static_tree_root
.
categories
:
if
((
len
(
data_angle_coeffs_defined
)
>
0
)
and
(
len
(
in_angle_coeffs_defined
)
>
0
)):
raise
InputError
(
'---------------------------------------------------------------------
\n
'
+
' Syntax error: You can EITHER use
\"
angle_coeff
\"
commands
\n
'
+
' OR you can have a
\"
Data Angle Coeffs
\"
section.
\n
'
+
' LAMMPS will not allow both (...as of late 2012)
\n
'
+
'---------------------------------------------------------------------
\n
'
+
g_no_check_msg
)
#' If this is no longer true, to override this error message you must\n'+
#' disable error checking by running moltemplate with the -nocheck option.\n')
if
len
(
data_angle_coeffs_defined
)
>
0
:
angle_coeffs_defined
=
data_angle_coeffs_defined
else
:
angle_coeffs_defined
=
in_angle_coeffs_defined
angle_bindings
=
static_tree_root
.
categories
[
'angle'
]
.
bindings
for
nd
,
angle_binding
in
angle_bindings
.
items
():
if
not
nd
.
IsDeleted
():
if
((
not
(
angle_binding
in
angle_coeffs_defined
))
and
#(not HasWildCard(angle_binding.full_name)) and
(
not
(
'*'
in
angle_coeffs_defined
))):
raise
InputError
(
'---------------------------------------------------------------------
\n
'
+
' Syntax error: Missing angle coeff.
\n\n
'
+
' No coeffs for the
\"
'
+
angle_binding
.
full_name
+
'
\"
angle type have been
\n
'
+
'defined, but a reference to that angle type was discovered
\n
'
+
'near '
+
ErrorLeader
(
angle_binding
.
refs
[
0
]
.
srcloc
.
infile
,
angle_binding
.
refs
[
0
]
.
srcloc
.
lineno
)
+
'. Check this file and
\n
'
'also check your
\"
angle_coeff
\"
commands or your
\"
Data Angle Coeffs" section.
\n
'
+
'---------------------------------------------------------------------
\n
'
+
g_no_check_msg
)
if
'dihedral'
in
static_tree_root
.
categories
:
if
((
len
(
data_dihedral_coeffs_defined
)
>
0
)
and
(
len
(
in_dihedral_coeffs_defined
)
>
0
)):
raise
InputError
(
'---------------------------------------------------------------------
\n
'
+
' Syntax error: You can EITHER use
\"
dihedral_coeff
\"
commands
\n
'
+
' OR you can have a
\"
Data Dihedral Coeffs
\"
section.
\n
'
+
' LAMMPS will not allow both (...as of late 2012)
\n
'
+
'---------------------------------------------------------------------
\n
'
+
g_no_check_msg
)
#' If this is no longer true, to override this error message you must\n'+
#' disable error checking by running moltemplate with the -nocheck option.\n')
if
len
(
data_dihedral_coeffs_defined
)
>
0
:
dihedral_coeffs_defined
=
data_dihedral_coeffs_defined
else
:
dihedral_coeffs_defined
=
in_dihedral_coeffs_defined
dihedral_bindings
=
static_tree_root
.
categories
[
'dihedral'
]
.
bindings
for
nd
,
dihedral_binding
in
dihedral_bindings
.
items
():
if
not
nd
.
IsDeleted
():
if
((
not
(
dihedral_binding
in
dihedral_coeffs_defined
))
and
#(not HasWildCard(dihedral_binding.full_name)) and
(
not
(
'*'
in
dihedral_coeffs_defined
))):
raise
InputError
(
'---------------------------------------------------------------------
\n
'
+
' Syntax error: Missing dihedral coeff.
\n\n
'
+
' No coeffs for the
\"
'
+
dihedral_binding
.
full_name
+
'
\"
dihedral type have been
\n
'
+
'defined, but a reference to that dihedral type was discovered
\n
'
+
'near '
+
ErrorLeader
(
dihedral_binding
.
refs
[
0
]
.
srcloc
.
infile
,
dihedral_binding
.
refs
[
0
]
.
srcloc
.
lineno
)
+
'. Check this file and
\n
'
'also check your
\"
dihedral_coeff
\"
commands or your
\"
Data Dihedral Coeffs" section.
\n
'
+
'---------------------------------------------------------------------
\n
'
+
g_no_check_msg
)
if
'improper'
in
static_tree_root
.
categories
:
if
((
len
(
data_improper_coeffs_defined
)
>
0
)
and
(
len
(
in_improper_coeffs_defined
)
>
0
)):
raise
InputError
(
'---------------------------------------------------------------------
\n
'
+
' Syntax error: You can EITHER use
\"
improper_coeff
\"
commands
\n
'
+
' OR you can have a
\"
Data Improper Coeffs
\"
section.
\n
'
+
' LAMMPS will not allow both (...as of late 2012)
\n
'
+
'---------------------------------------------------------------------
\n
'
+
g_no_check_msg
)
#' If this is no longer true, to override this error message you must\n'+
#' disable error checking by running moltemplate with the -nocheck option.\n')
if
len
(
data_improper_coeffs_defined
)
>
0
:
improper_coeffs_defined
=
data_improper_coeffs_defined
else
:
improper_coeffs_defined
=
in_improper_coeffs_defined
improper_bindings
=
static_tree_root
.
categories
[
'improper'
]
.
bindings
for
nd
,
improper_binding
in
improper_bindings
.
items
():
if
not
nd
.
IsDeleted
():
if
((
not
(
improper_binding
in
improper_coeffs_defined
))
and
#(not HasWildCard(improper_binding.full_name)) and
(
not
(
'*'
in
improper_coeffs_defined
))):
raise
InputError
(
'---------------------------------------------------------------------
\n
'
+
' Syntax error: Missing improper coeff.
\n\n
'
+
' No coeffs for the
\"
'
+
improper_binding
.
full_name
+
'
\"
improper type have been
\n
'
+
'defined, but a reference to that improper type was discovered
\n
'
+
'near '
+
ErrorLeader
(
improper_binding
.
refs
[
0
]
.
srcloc
.
infile
,
improper_binding
.
refs
[
0
]
.
srcloc
.
lineno
)
+
'. Check this file and
\n
'
'also check your
\"
improper_coeff
\"
commands or your
\"
Data Improper Coeffs" section.
\n
'
+
'---------------------------------------------------------------------
\n
'
+
g_no_check_msg
)
if
'atom'
in
static_tree_root
.
categories
:
if
((
len
(
data_pair_coeffs_defined
)
>
0
)
and
(
len
(
in_pair_coeffs_defined
)
>
0
)):
raise
InputError
(
'---------------------------------------------------------------------
\n
'
+
' Syntax error: You can EITHER use
\"
pair_coeff
\"
commands
\n
'
+
' OR you can have a
\"
Data Pair Coeffs
\"
section.
\n
'
+
' LAMMPS will not allow both (...as of late 2012)
\n
'
+
'---------------------------------------------------------------------
\n
'
+
g_no_check_msg
)
#' If this is no longer true, to override this error message you must\n'+
#' disable error checking by running moltemplate with the -nocheck option.\n')
if
len
(
data_pair_coeffs_defined
)
>
0
:
pair_coeffs_defined
=
data_pair_coeffs_defined
else
:
pair_coeffs_defined
=
in_pair_coeffs_defined
atom_bindings
=
static_tree_root
.
categories
[
'atom'
]
.
bindings
for
nd
,
atom_binding
in
atom_bindings
.
items
():
if
not
nd
.
IsDeleted
():
if
((
not
((
atom_binding
,
atom_binding
)
in
pair_coeffs_defined
))
and
(
not
HasWildCard
(
atom_binding
.
full_name
))
and
(
not
((
'*'
,
'*'
)
in
pair_coeffs_defined
))):
raise
InputError
(
'---------------------------------------------------------------------
\n
'
+
' Syntax error: Missing pair coeff.
\n\n
'
+
' No pair coeffs for the
\"
'
+
atom_binding
.
full_name
+
'
\"
atom type have been
\n
'
+
'defined, but a reference to that atom type was discovered
\n
'
+
'near '
+
ErrorLeader
(
atom_binding
.
refs
[
0
]
.
srcloc
.
infile
,
atom_binding
.
refs
[
0
]
.
srcloc
.
lineno
)
+
'. Check this file and
\n
'
'also check your
\"
pair_coeff
\"
commands or your
\"
Data Pair Coeffs" section.
\n\n
'
+
g_no_check_msg
)
#else:
# raise InputError('Error: No atom types (@atom) have been defined.\n')
sys
.
stderr
.
write
(
g_program_name
+
': -- No errors detected. --
\n
'
)
exit
(
0
)
except
(
ValueError
,
InputError
)
as
err
:
sys
.
stderr
.
write
(
'
\n
'
+
str
(
err
)
+
'
\n
'
)
sys
.
exit
(
1
)
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