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F78726511
CheckLists.c
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Created
Thu, Aug 22, 15:36
Size
1 KB
Mime Type
text/x-c
Expires
Sat, Aug 24, 15:36 (2 d)
Engine
blob
Format
Raw Data
Handle
19997037
Attached To
rLAMMPS lammps
CheckLists.c
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#include "msi2lmp.h"
void
CheckLists
()
{
int
i
;
for
(
i
=
0
;
i
<
total_no_bonds
;
i
++
)
{
if
((
atoms
[
bonds
[
i
].
members
[
0
]].
type
!=
bondtypes
[
bonds
[
i
].
type
].
types
[
0
])
||
(
atoms
[
bonds
[
i
].
members
[
1
]].
type
!=
bondtypes
[
bonds
[
i
].
type
].
types
[
1
]))
{
fprintf
(
stderr
,
"Warning atom types in bond %d are inconsistent with bond type %d
\n
"
,
i
,
bonds
[
i
].
type
);
}
}
for
(
i
=
0
;
i
<
total_no_angles
;
i
++
)
{
if
((
atoms
[
angles
[
i
].
members
[
0
]].
type
!=
angletypes
[
angles
[
i
].
type
].
types
[
0
])
||
(
atoms
[
angles
[
i
].
members
[
1
]].
type
!=
angletypes
[
angles
[
i
].
type
].
types
[
1
])
||
(
atoms
[
angles
[
i
].
members
[
2
]].
type
!=
angletypes
[
angles
[
i
].
type
].
types
[
2
]))
{
fprintf
(
stderr
,
"Warning atom types in angle %d are inconsistent with angle type %d
\n
"
,
i
,
angles
[
i
].
type
);
}
}
for
(
i
=
0
;
i
<
total_no_dihedrals
;
i
++
)
{
if
((
atoms
[
dihedrals
[
i
].
members
[
0
]].
type
!=
dihedraltypes
[
dihedrals
[
i
].
type
].
types
[
0
])
||
(
atoms
[
dihedrals
[
i
].
members
[
1
]].
type
!=
dihedraltypes
[
dihedrals
[
i
].
type
].
types
[
1
])
||
(
atoms
[
dihedrals
[
i
].
members
[
2
]].
type
!=
dihedraltypes
[
dihedrals
[
i
].
type
].
types
[
2
])
||
(
atoms
[
dihedrals
[
i
].
members
[
3
]].
type
!=
dihedraltypes
[
dihedrals
[
i
].
type
].
types
[
3
]))
{
fprintf
(
stderr
,
"Warning atom types in dihedral %d are inconsistent with dihedral type %d
\n
"
,
i
,
dihedrals
[
i
].
type
);
}
}
for
(
i
=
0
;
i
<
total_no_oops
;
i
++
)
{
if
((
atoms
[
oops
[
i
].
members
[
0
]].
type
!=
ooptypes
[
oops
[
i
].
type
].
types
[
0
])
||
(
atoms
[
oops
[
i
].
members
[
1
]].
type
!=
ooptypes
[
oops
[
i
].
type
].
types
[
1
])
||
(
atoms
[
oops
[
i
].
members
[
2
]].
type
!=
ooptypes
[
oops
[
i
].
type
].
types
[
2
])
||
(
atoms
[
oops
[
i
].
members
[
3
]].
type
!=
ooptypes
[
oops
[
i
].
type
].
types
[
3
]))
{
fprintf
(
stderr
,
"Warning atom types in oop %d are inconsistent with oop type %d
\n
"
,
i
,
oops
[
i
].
type
);
}
}
}
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