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multiscale
lammps
Commits
b5ffafc3
Commit
b5ffafc3
authored
10 years ago
by
sjplimp
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git-svn-id:
svn://svn.icms.temple.edu/lammps-ro/trunk@12302
f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent
2cff5bfb
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doc/delete_bonds.html
+28
-12
28 additions, 12 deletions
doc/delete_bonds.html
doc/delete_bonds.txt
+28
-12
28 additions, 12 deletions
doc/delete_bonds.txt
with
56 additions
and
24 deletions
doc/delete_bonds.html
+
28
−
12
View file @
b5ffafc3
...
...
@@ -13,20 +13,20 @@
</H3>
<P><B>
Syntax:
</B>
</P>
<PRE>
delete_bonds group-ID style arg
s
keyword ...
<PRE>
delete_bonds group-ID style arg keyword ...
</PRE>
<UL><LI>
group-ID = group ID
<LI>
style =
<I>
multi
</I>
or
<I>
atom
</I>
or
<I>
bond
</I>
or
<I>
angle
</I>
or
<I>
dihedral
</I>
or
<I>
improper
</I>
or
<I>
stats
</I>
<PRE>
<I>
multi
</I>
arg
s
= none
<I>
atom
</I>
arg
s
= an atom type
<I>
bond
</I>
arg
s
= a bond type
<I>
angle
</I>
arg
s
= an angle type
<I>
dihedral
</I>
arg
s
= a dihedral type
<I>
improper
</I>
arg
s
= an improper type
<I>
stats
</I>
arg
s
= none
<PRE>
<I>
multi
</I>
arg = none
<I>
atom
</I>
arg = an atom type
or range of types (see below)
<I>
bond
</I>
arg = a bond type
or range of types (see below)
<I>
angle
</I>
arg = an angle type
or range of types (see below)
<I>
dihedral
</I>
arg = a dihedral type
or range of types (see below)
<I>
improper
</I>
arg = an improper type
or range of types (see below)
<I>
stats
</I>
arg = none
</PRE>
<LI>
zero or more keywords may be appended
...
...
@@ -38,6 +38,7 @@
</P>
<PRE>
delete_bonds frozen multi remove
delete_bonds all atom 4 special
delete_bonds all bond 0*3 special
delete_bonds all stats
</PRE>
<P><B>
Description:
</B>
...
...
@@ -55,6 +56,20 @@ bond and angle interactions.
if all the atoms involved are in the specified group. See the
<I>
any
</I>
keyword to change the behavior.
</P>
<P>
Several of the styles (
<I>
atom
</I>
,
<I>
bond
</I>
,
<I>
angle
</I>
,
<I>
dihedral
</I>
,
<I>
improper
</I>
) take a
<I>
type
</I>
as an argument. The specified
<I>
type
</I>
should
be an integer from 0 to N, where N is the number of relevant types
(atom types, bond types, etc). A value of 0 is only relevant for
style
<I>
bond
</I>
; see details below. In all cases, a wildcard asterisk
can be used in place of or in conjunction with the
<I>
type
</I>
argument to
specify a range of types. This takes the form "*" or "*n" or "n*" or
"m*n". If N = the number of types, then an asterisk with no numeric
values means all types from 0 to N. A leading asterisk means all
types from 0 to n (inclusive). A trailing asterisk means all types
from n to N (inclusive). A middle asterisk means all types from m to
n (inclusive). Note that it is fine to include a type of 0 for
non-bond styles; it will simply be ignored.
</P>
<P>
For style
<I>
multi
</I>
all bond, angle, dihedral, and improper interactions
of any type, involving atoms in the group, are turned off.
</P>
...
...
@@ -97,10 +112,11 @@ keyword is used).
</P>
<P>
The
<I>
undo
</I>
keyword inverts the delete_bonds command so that the
specified bonds, angles, etc are turned on if they are currently
turned off. This means a negative value is toggled to positive.
Note that the
<A
HREF =
"fix_shake.html"
>
fix shake
</A>
command also sets bond and
angle types negative, so this option should not be used on those
interactions.
turned off. This means a negative value is toggled to positive. For
example, for style
<I>
angle
</I>
, if
<I>
type
</I>
is specified as 2, then all
angles with current type = -2, are reset to type = 2. Note that the
<A
HREF =
"fix_shake.html"
>
fix shake
</A>
command also sets bond and angle types
negative, so this option should not be used on those interactions.
</P>
<P>
The
<I>
remove
</I>
keyword is invoked at the end of the delete_bonds
operation. It causes turned-off bonds (angles, etc) to be removed
...
...
This diff is collapsed.
Click to expand it.
doc/delete_bonds.txt
+
28
−
12
View file @
b5ffafc3
...
...
@@ -10,18 +10,18 @@ delete_bonds command :h3
[Syntax:]
delete_bonds group-ID style arg
s
keyword ... :pre
delete_bonds group-ID style arg keyword ... :pre
group-ID = group ID :ulb,l
style = {multi} or {atom} or {bond} or {angle} or {dihedral} or
{improper} or {stats} :l
{multi} arg
s
= none
{atom} arg
s
= an atom type
{bond} arg
s
= a bond type
{angle} arg
s
= an angle type
{dihedral} arg
s
= a dihedral type
{improper} arg
s
= an improper type
{stats} arg
s
= none :pre
{multi} arg = none
{atom} arg = an atom type
or range of types (see below)
{bond} arg = a bond type
or range of types (see below)
{angle} arg = an angle type
or range of types (see below)
{dihedral} arg = a dihedral type
or range of types (see below)
{improper} arg = an improper type
or range of types (see below)
{stats} arg = none :pre
zero or more keywords may be appended :l
keyword = {any} or {undo} or {remove} or {special} :l
:ule
...
...
@@ -30,6 +30,7 @@ keyword = {any} or {undo} or {remove} or {special} :l
delete_bonds frozen multi remove
delete_bonds all atom 4 special
delete_bonds all bond 0*3 special
delete_bonds all stats :pre
[Description:]
...
...
@@ -47,6 +48,20 @@ For all styles, by default, an interaction is only turned off (or on)
if all the atoms involved are in the specified group. See the {any}
keyword to change the behavior.
Several of the styles ({atom}, {bond}, {angle}, {dihedral},
{improper}) take a {type} as an argument. The specified {type} should
be an integer from 0 to N, where N is the number of relevant types
(atom types, bond types, etc). A value of 0 is only relevant for
style {bond}; see details below. In all cases, a wildcard asterisk
can be used in place of or in conjunction with the {type} argument to
specify a range of types. This takes the form "*" or "*n" or "n*" or
"m*n". If N = the number of types, then an asterisk with no numeric
values means all types from 0 to N. A leading asterisk means all
types from 0 to n (inclusive). A trailing asterisk means all types
from n to N (inclusive). A middle asterisk means all types from m to
n (inclusive). Note that it is fine to include a type of 0 for
non-bond styles; it will simply be ignored.
For style {multi} all bond, angle, dihedral, and improper interactions
of any type, involving atoms in the group, are turned off.
...
...
@@ -89,10 +104,11 @@ keyword is used).
The {undo} keyword inverts the delete_bonds command so that the
specified bonds, angles, etc are turned on if they are currently
turned off. This means a negative value is toggled to positive.
Note that the "fix shake"_fix_shake.html command also sets bond and
angle types negative, so this option should not be used on those
interactions.
turned off. This means a negative value is toggled to positive. For
example, for style {angle}, if {type} is specified as 2, then all
angles with current type = -2, are reset to type = 2. Note that the
"fix shake"_fix_shake.html command also sets bond and angle types
negative, so this option should not be used on those interactions.
The {remove} keyword is invoked at the end of the delete_bonds
operation. It causes turned-off bonds (angles, etc) to be removed
...
...
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