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SearchAndFill.c
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Created
Sat, Aug 31, 04:20
Size
6 KB
Mime Type
text/x-c
Expires
Mon, Sep 2, 04:20 (2 d)
Engine
blob
Format
Raw Data
Handle
20337790
Attached To
rLAMMPS lammps
SearchAndFill.c
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/****************************
*
* This function first allocates memory to the forcefield item
* structures and then reads parameters from the forcefield file into the
* allocated memory
*
*/
#include "msi2lmp.h"
#include "Forcefield.h"
#include <stdlib.h>
#include <string.h>
#include <ctype.h>
static
int
blank_line
(
char
*
line
)
{
while
(
*
line
!=
'\0'
)
{
if
(
isalnum
((
int
)
*
line
))
return
0
;
++
line
;
}
return
1
;
}
static
unsigned
char
string_match
(
const
char
*
,
const
char
*
);
void
ClearFrcItem
(
struct
FrcFieldItem
*
item
)
{
free
(
item
->
data
);
}
const
char
*
SearchAndCheck
(
const
char
*
keyword
)
{
char
*
status
;
int
got_it
=
0
;
char
line
[
MAX_LINE_LENGTH
]
=
"empty"
;
rewind
(
FrcF
);
while
(
got_it
==
0
)
{
status
=
fgets
(
line
,
MAX_LINE_LENGTH
,
FrcF
);
if
(
status
==
NULL
)
{
fprintf
(
stderr
,
" Unable to find keyword '%s'
\n
"
,
keyword
);
fprintf
(
stderr
,
" Check consistency of forcefield name and class
\n
"
);
fprintf
(
stderr
,
" Exiting....
\n
"
);
exit
(
1
);
}
if
(
line
[
0
]
==
'@'
)
{
if
(
string_match
(
strtok
(
line
+
1
,
" '
\t\n
'("
),
keyword
))
{
got_it
=
1
;
status
=
strtok
(
NULL
,
" '
\t\n
("
);
if
(
status
!=
NULL
)
return
strdup
(
status
);
}
}
}
return
strdup
(
"(unknown)"
);
}
void
SearchAndFill
(
struct
FrcFieldItem
*
item
)
{
int
i
,
j
;
/* counters */
int
got_it
=
0
;
int
ctr
=
0
;
long
file_pos
;
char
line
[
MAX_LINE_LENGTH
]
=
"empty"
;
char
*
charptr
,
*
status
;
/***********************ALLOCATE MEMORY FOR STRUCTURE ********************/
/* Read and discard lines until keyword is found */
rewind
(
FrcF
);
while
(
got_it
==
0
)
{
status
=
fgets
(
line
,
MAX_LINE_LENGTH
,
FrcF
);
if
(
status
==
NULL
)
{
fprintf
(
stderr
,
" Unable to find keyword '%s'
\n
"
,
item
->
keyword
);
fprintf
(
stderr
,
" Check consistency of forcefield name and class
\n
"
);
fprintf
(
stderr
,
" Exiting....
\n
"
);
exit
(
1
);
}
if
(
line
[
0
]
==
'#'
)
{
if
(
string_match
(
strtok
(
line
,
" '
\t
'("
),
item
->
keyword
))
got_it
=
1
;
}
/* if (strncmp(line, item->keyword,strlen(item->keyword))==0) got_it = 1; */
}
file_pos
=
ftell
(
FrcF
);
/* Count the number of lines until next item is found */
while
(
strncmp
(
fgets
(
line
,
MAX_LINE_LENGTH
,
FrcF
),
"#"
,
1
)
!=
0
)
ctr
++
;
/* Allocate the memory using calloc */
item
->
data
=
(
struct
FrcFieldData
*
)
calloc
(
ctr
,
sizeof
(
struct
FrcFieldData
));
if
(
item
->
data
==
NULL
)
{
fprintf
(
stderr
,
"Could not allocate memory to %s
\n
"
,
item
->
keyword
);
exit
(
2
);
}
/********************FILL PARAMETERS AND EQUIVALENCES ********************/
/* Read lines until keyword is found */
fseek
(
FrcF
,
file_pos
,
SEEK_SET
);
strcpy
(
line
,
"empty"
);
/* Read lines until data starts (when !--- is found) */
ctr
=
0
;
while
(
strncmp
(
line
,
"!---"
,
4
)
!=
0
)
{
fgets
(
line
,
MAX_LINE_LENGTH
,
FrcF
);
}
/* Get first line of data that isn't commented out */
fgets
(
line
,
MAX_LINE_LENGTH
,
FrcF
);
while
(
strncmp
(
line
,
"!"
,
1
)
==
0
)
{
fgets
(
line
,
MAX_LINE_LENGTH
,
FrcF
);
}
/* Read data into structure */
while
(
strncmp
(
line
,
"#"
,
1
)
!=
0
)
{
float
version
;
int
reference
,
replace
;
char
atom_types
[
5
][
5
];
double
parameters
[
8
];
/* version number and reference number */
version
=
atof
(
strtok
(
line
,
" "
));
reference
=
atoi
(
strtok
(
NULL
,
" "
));
/* equivalences */
for
(
i
=
0
;
i
<
item
->
number_of_members
;
i
++
)
{
charptr
=
strtok
(
NULL
,
" "
);
if
(
strlen
(
charptr
)
>
4
)
{
fprintf
(
stderr
,
"Warning: type name overflow for '%s'. "
"Truncating to 4 characters.
\n
"
,
charptr
);
}
sscanf
(
charptr
,
"%4s"
,
atom_types
[
i
]);
}
/* parameters -- Because of symmetrical terms, bonang, angtor, and
endbontor have to be treated carefully */
for
(
i
=
0
;
i
<
item
->
number_of_parameters
;
i
++
)
{
charptr
=
strtok
(
NULL
,
" "
);
if
(
charptr
==
NULL
)
{
for
(
j
=
i
;
j
<
item
->
number_of_parameters
;
j
++
)
parameters
[
j
]
=
parameters
[
j
-
i
];
break
;
}
else
{
parameters
[
i
]
=
atof
(
charptr
);
}
}
/* Search for matching sets of atom types.
If found and the version number is greater, substitute
the current set of parameters in place of the found set.
Otherwise, add the current set of parameters to the
list.
*/
replace
=
ctr
;
for
(
j
=
0
;
j
<
ctr
;
j
++
)
{
int
k
=
0
;
int
match
=
1
;
while
(
match
&&
(
k
<
item
->
number_of_members
))
{
if
(
strncmp
(
item
->
data
[
j
].
ff_types
[
k
],
atom_types
[
k
],
5
)
==
0
)
k
++
;
else
match
=
0
;
}
if
(
match
==
1
)
{
replace
=
j
;
break
;
}
}
if
(
replace
!=
ctr
)
{
if
(
version
>
item
->
data
[
replace
].
ver
)
{
if
(
pflag
>
1
)
{
fprintf
(
stderr
,
" Using higher version of parameters for"
);
fprintf
(
stderr
,
" %s "
,
item
->
keyword
);
for
(
i
=
0
;
i
<
item
->
number_of_members
;
i
++
)
fprintf
(
stderr
,
"%s "
,
atom_types
[
i
]);
fprintf
(
stderr
,
" version %3.2f
\n
"
,
version
);
}
item
->
data
[
replace
].
ver
=
version
;
item
->
data
[
replace
].
ref
=
reference
;
for
(
i
=
0
;
i
<
item
->
number_of_members
;
i
++
)
{
strncpy
(
item
->
data
[
replace
].
ff_types
[
i
],
atom_types
[
i
],
5
);
}
for
(
i
=
0
;
i
<
item
->
number_of_parameters
;
i
++
)
{
item
->
data
[
replace
].
ff_param
[
i
]
=
parameters
[
i
];
}
}
else
{
if
(
pflag
>
1
)
{
fprintf
(
stderr
,
" Using higher version of parameters for"
);
fprintf
(
stderr
,
" %s "
,
item
->
keyword
);
for
(
i
=
0
;
i
<
item
->
number_of_members
;
i
++
)
fprintf
(
stderr
,
"%s "
,
item
->
data
[
replace
].
ff_types
[
i
]);
fprintf
(
stderr
,
" version %3.2f
\n
"
,
item
->
data
[
replace
].
ver
);
}
}
}
else
{
item
->
data
[
ctr
].
ver
=
version
;
item
->
data
[
ctr
].
ref
=
reference
;
for
(
i
=
0
;
i
<
item
->
number_of_members
;
i
++
)
{
strncpy
(
item
->
data
[
ctr
].
ff_types
[
i
],
atom_types
[
i
],
5
);
}
for
(
i
=
0
;
i
<
item
->
number_of_parameters
;
i
++
)
{
item
->
data
[
ctr
].
ff_param
[
i
]
=
parameters
[
i
];
}
ctr
++
;
}
fgets
(
line
,
MAX_LINE_LENGTH
,
FrcF
);
/*if blank line encountered, get next */
while
((
blank_line
(
line
))
||
(
strncmp
(
line
,
"!"
,
1
)
==
0
))
{
status
=
fgets
(
line
,
MAX_LINE_LENGTH
,
FrcF
);
if
(
status
==
NULL
)
break
;
}
}
item
->
entries
=
ctr
;
/*Debugging
fprintf(stderr,"\n%s\n", item->keyword);
for(i=0;i<ctr;i++) {
for(j=0;j<item->number_of_members;j++)
fprintf(stderr,"%3s ", item->data[i].ff_equiv[j]);
fprintf(stderr," ");
for(j=0;j<item->number_of_parameters;j++)
fprintf(stderr,"%10.5f ",item->data[i].ff_param[j]);
fprintf(stderr,"\n");
}
*/
}
unsigned
char
string_match
(
const
char
*
string1
,
const
char
*
string2
)
{
int
len1
,
len2
;
len1
=
strlen
(
string1
);
len2
=
strlen
(
string2
);
if
(
len1
!=
len2
)
{
return
0
;
}
else
{
if
(
strncmp
(
string1
,
string2
,
len1
)
==
0
)
{
return
1
;
}
else
{
return
0
;
}
}
}
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