chfl_residue
type¶chfl_residue
¶A chfl_residue
is a group of atoms belonging to the same logical
unit. They can be small molecules, amino-acids in a protein, monomers in
polymers, etc.
Type fields: |
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chfl_residue%
init
(name[, id, status])¶Initialize the residue with a new residue with the given name
and
optional residue id
. This subroutine allocate memory which must be
released with chfl_residue%free()
.
Parameters: | name [character(len=*)] :: residue name |
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Options: |
|
chfl_residue%
copy
(residue[, status])¶Initialize this residue with a copy of residue
. This subroutine allocate
memory which must be released with chfl_residue%free()
.
Parameters: | residue [type(chfl_residue)] :: residue to copy |
---|---|
Options: | status [integer(chfl_status)] :: status code of the operation. If it
is not CHFL_SUCCESS , use chfl_last_error() to learn
more about the error. |
chfl_residue%
name
([status])¶Get the name of the residue. If the name is longer than
CHFL_STRING_LENGTH
, it will be truncated.
Return: | character (len=CHFL_STRING_LENGTH) |
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Options: | status [integer(chfl_status)] :: status code of the operation. If it
is not CHFL_SUCCESS , use chfl_last_error() to learn
more about the error. |
chfl_residue%
id
([status])¶Get the residue id. If the residue do not have an id, status
is set to
CHFL_GENERIC_ERROR
, and no value is returned.
Return: | integer |
---|---|
Options: | status [integer(chfl_status)] :: status code of the operation. If it
is not CHFL_SUCCESS , use chfl_last_error() to learn
more about the error. |
chfl_residue%
atoms_count
([status])¶Get the number of atoms in the residue.
Return: | integer |
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Options: | status [integer(chfl_status)] :: status code of the operation. If it
is not CHFL_SUCCESS , use chfl_last_error() to learn
more about the error. |
chfl_residue%
add_atom
(index[, status])¶Add the atom at the given index
in the residue.
Parameters: | index [integer] :: index of the atom to add |
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Options: | status [integer(chfl_status)] :: status code of the operation. If it
is not CHFL_SUCCESS , use chfl_last_error() to learn
more about the error. |
chfl_residue%
contains
(index[, status])¶Check if the atom at the given index
is in the residue.
Return: | logical |
---|---|
Parameters: | index [integer] :: index of the atom |
Options: | status [integer(chfl_status)] :: status code of the operation. If it
is not CHFL_SUCCESS , use chfl_last_error() to learn
more about the error. |
chfl_residue%
atoms
(data[, status])¶Get the list of atoms in the topology in the pre-allocated array data
of size chfl_residue%atoms_count()
.
Parameters: | data [integer,dimension(:)] :: array to be filled with the indexes of atoms in the residue |
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Options: | status [integer(chfl_status)] :: status code of the operation. If it
is not CHFL_SUCCESS , use chfl_last_error() to learn
more about the error. |
chfl_residue%
set
(name, property[, status])¶Add a new property
with the given name
to this residue.
If a property with the same name already exists, this function override the existing property with the new one.
property
can either be a chfl_property
, or any value that can
be stored in a chfl_property
: logical, real, string, or vector3d.
Parameters: |
|
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Options: | status [integer(chfl_status)] :: status code of the operation. If it
is not |
chfl_residue%
get
(name[, status])¶Get a copy of the property with the given name
in this residue. If no
property exist with this name, status
will be set to
CHFL_PROPERTY_ERROR
.
The associated memory must be released by calling
chfl_property%free()
.
Return: | type (chfl_property) |
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Parameters: | name [character(len=*)] :: property name |
Options: | status [integer(chfl_status)] :: status code of the operation. If it
is not CHFL_SUCCESS , use chfl_last_error() to learn
more about the error. |
chfl_residue%
properties_count
([status])¶Get the number of properties in this residue.
Return: | integer |
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Options: | status [integer(chfl_status)] :: status code of the operation. If it
is not CHFL_SUCCESS , use chfl_last_error() to learn
more about the error. |
chfl_residue%
list_properties
(names[, status])¶Fill the pre-allocated array names
with the names of the properties in
this residue. The array must have room for
chfl_residue%properties_count()
values of type
character(len=CHFL_STRING_LENGTH)
.
Return: | integer |
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Parameters: | names (:) [character(len=CHFL_STRING_LENGTH)] :: list of properties names |
Options: | status [integer(chfl_status)] :: status code of the operation. If it
is not CHFL_SUCCESS , use chfl_last_error() to learn
more about the error. |
chfl_residue%
free
()¶Destroy a residue, and free the associated memory