diff --git a/doc/compute_angle.html b/doc/compute_angle.html new file mode 100644 index 0000000000..cb02702c1a --- /dev/null +++ b/doc/compute_angle.html @@ -0,0 +1,237 @@ + + + + + + + + + + + compute angle command — LAMMPS documentation + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
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+

compute angle command

+
+

Syntax

+
compute ID group-ID angle
+
+
+
    +
  • ID, group-ID are documented in compute command
    • +
  • angle = style name of this compute command
    • +
+
+
+

Examples

+
compute 1 all angle
+
+
+
+
+

Description

+

Define a computation that extracts the angle energy calculated by each +of the angle sub-styles used in the “angle_style +hybrid” angle_hybrid.html command. These values are made accessible +for output or further processing by other commands. The group +specified for this command is ignored.

+

This compute is useful when using angle_style hybrid if you want to know the portion of the total +energy contributed by one or more of the hybrid sub-styles.

+

Output info:

+

This compute calculates a global vector of length N where N is the +number of sub_styles defined by the angle_style hybrid command, which can be accessed by indices +1-N. These values can be used by any command that uses global scalar +or vector values from a compute as input. See this section for an overview of LAMMPS output +options.

+

The vector values are “extensive” and will be in energy +units.

+
+
+

Restrictions

+
+
none
+
+ +
+ + +
+
+ + +
+
+ +
+ +
+ + + + + + + + + + + + + + + + + + + + + + + + + + + + \ No newline at end of file diff --git a/doc/compute_angle.rst b/doc/compute_angle.rst new file mode 100644 index 0000000000..91df79f906 --- /dev/null +++ b/doc/compute_angle.rst @@ -0,0 +1,60 @@ +.. index:: compute angle + +compute angle command +===================== + +Syntax +"""""" + +.. parsed-literal:: + + compute ID group-ID angle + +* ID, group-ID are documented in :doc:`compute ` command +* angle = style name of this compute command + +Examples +"""""""" + +.. parsed-literal:: + + compute 1 all angle + +Description +""""""""""" + +Define a computation that extracts the angle energy calculated by each +of the angle sub-styles used in the "angle_style +hybrid" angle_hybrid.html command. These values are made accessible +for output or further processing by other commands. The group +specified for this command is ignored. + +This compute is useful when using :doc:`angle_style hybrid ` if you want to know the portion of the total +energy contributed by one or more of the hybrid sub-styles. + +**Output info:** + +This compute calculates a global vector of length N where N is the +number of sub_styles defined by the :doc:`angle_style hybrid ` command, which can be accessed by indices +1-N. These values can be used by any command that uses global scalar +or vector values from a compute as input. See :ref:`this section ` for an overview of LAMMPS output +options. + +The vector values are "extensive" and will be in energy +:doc:`units `. + +Restrictions +"""""""""""" + none + +Related commands +"""""""""""""""" + +:doc:`compute pe `, :doc:`compute pair ` + +**Default:** none + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Section_commands.html#comm diff --git a/doc/compute_angle.txt b/doc/compute_angle.txt new file mode 100644 index 0000000000..2c363ce8f6 --- /dev/null +++ b/doc/compute_angle.txt @@ -0,0 +1,53 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +compute angle command :h3 + +[Syntax:] + +compute ID group-ID angle :pre + +ID, group-ID are documented in "compute"_compute.html command +angle = style name of this compute command :ul + +[Examples:] + +compute 1 all angle :pre + +[Description:] + +Define a computation that extracts the angle energy calculated by each +of the angle sub-styles used in the "angle_style +hybrid" angle_hybrid.html command. These values are made accessible +for output or further processing by other commands. The group +specified for this command is ignored. + +This compute is useful when using "angle_style +hybrid"_angle_hybrid.html if you want to know the portion of the total +energy contributed by one or more of the hybrid sub-styles. + +[Output info:] + +This compute calculates a global vector of length N where N is the +number of sub_styles defined by the "angle_style +hybrid"_angle_style.html command, which can be accessed by indices +1-N. These values can be used by any command that uses global scalar +or vector values from a compute as input. See "this +section"_Section_howto.html#howto_15 for an overview of LAMMPS output +options. + +The vector values are "extensive" and will be in energy +"units"_units.html. + +[Restrictions:] none + +[Related commands:] + +"compute pe"_compute_pe.html, "compute pair"_compute_pair.html + +[Default:] none diff --git a/doc/compute_dihedral.html b/doc/compute_dihedral.html new file mode 100644 index 0000000000..9b66c341da --- /dev/null +++ b/doc/compute_dihedral.html @@ -0,0 +1,236 @@ + + + + + + + + + + + compute dihedral command — LAMMPS documentation + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
+ + + + +
+ + + + + + +
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+ +
+ +
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+ +
+

compute dihedral command

+
+

Syntax

+
compute ID group-ID dihedral
+
+
+
    +
  • ID, group-ID are documented in compute command
    • +
  • dihedral = style name of this compute command
    • +
+
+
+

Examples

+
compute 1 all dihedral
+
+
+
+
+

Description

+

Define a computation that extracts the dihedral energy calculated by +each of the dihedral sub-styles used in the dihedral_style hybrid command. These values are made +accessible for output or further processing by other commands. The +group specified for this command is ignored.

+

This compute is useful when using dihedral_style hybrid if you want to know the portion of the +total energy contributed by one or more of the hybrid sub-styles.

+

Output info:

+

This compute calculates a global vector of length N where N is the +number of sub_styles defined by the dihedral_style hybrid command. which can be accessed by indices +1-N. These values can be used by any command that uses global scalar +or vector values from a compute as input. See this section for an overview of LAMMPS output +options.

+

The vector values are “extensive” and will be in energy +units.

+
+
+

Restrictions

+
+
none
+
+ +
+ + +
+
+
+ + +
+ +
+

+ © Copyright 2013 Sandia Corporation. +

+
+ Built with Sphinx using a theme provided by Read the Docs. + +
+ +
+
+ +
+ +
+ + + + + + + + + + + + + + + + + + + + + + + + + + + + \ No newline at end of file diff --git a/doc/compute_dihedral.rst b/doc/compute_dihedral.rst new file mode 100644 index 0000000000..8c0281e409 --- /dev/null +++ b/doc/compute_dihedral.rst @@ -0,0 +1,59 @@ +.. index:: compute dihedral + +compute dihedral command +======================== + +Syntax +"""""" + +.. parsed-literal:: + + compute ID group-ID dihedral + +* ID, group-ID are documented in :doc:`compute ` command +* dihedral = style name of this compute command + +Examples +"""""""" + +.. parsed-literal:: + + compute 1 all dihedral + +Description +""""""""""" + +Define a computation that extracts the dihedral energy calculated by +each of the dihedral sub-styles used in the :doc:`dihedral_style hybrid ` command. These values are made +accessible for output or further processing by other commands. The +group specified for this command is ignored. + +This compute is useful when using :doc:`dihedral_style hybrid ` if you want to know the portion of the +total energy contributed by one or more of the hybrid sub-styles. + +**Output info:** + +This compute calculates a global vector of length N where N is the +number of sub_styles defined by the :doc:`dihedral_style hybrid ` command. which can be accessed by indices +1-N. These values can be used by any command that uses global scalar +or vector values from a compute as input. See :ref:`this section ` for an overview of LAMMPS output +options. + +The vector values are "extensive" and will be in energy +:doc:`units `. + +Restrictions +"""""""""""" + none + +Related commands +"""""""""""""""" + +:doc:`compute pe `, :doc:`compute pair ` + +**Default:** none + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Section_commands.html#comm diff --git a/doc/compute_dihedral.txt b/doc/compute_dihedral.txt new file mode 100644 index 0000000000..a3c3dff8d6 --- /dev/null +++ b/doc/compute_dihedral.txt @@ -0,0 +1,53 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +compute dihedral command :h3 + +[Syntax:] + +compute ID group-ID dihedral :pre + +ID, group-ID are documented in "compute"_compute.html command +dihedral = style name of this compute command :ul + +[Examples:] + +compute 1 all dihedral :pre + +[Description:] + +Define a computation that extracts the dihedral energy calculated by +each of the dihedral sub-styles used in the "dihedral_style +hybrid"_dihedral_hybrid.html command. These values are made +accessible for output or further processing by other commands. The +group specified for this command is ignored. + +This compute is useful when using "dihedral_style +hybrid"_dihedral_hybrid.html if you want to know the portion of the +total energy contributed by one or more of the hybrid sub-styles. + +[Output info:] + +This compute calculates a global vector of length N where N is the +number of sub_styles defined by the "dihedral_style +hybrid"_dihedral_style.html command. which can be accessed by indices +1-N. These values can be used by any command that uses global scalar +or vector values from a compute as input. See "this +section"_Section_howto.html#howto_15 for an overview of LAMMPS output +options. + +The vector values are "extensive" and will be in energy +"units"_units.html. + +[Restrictions:] none + +[Related commands:] + +"compute pe"_compute_pe.html, "compute pair"_compute_pair.html + +[Default:] none diff --git a/doc/compute_improper.html b/doc/compute_improper.html new file mode 100644 index 0000000000..13b63e0647 --- /dev/null +++ b/doc/compute_improper.html @@ -0,0 +1,236 @@ + + + + + + + + + + + compute improper command — LAMMPS documentation + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
+ + + + +
+ + + + + + +
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+
+ +
+ +
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+ +
+

compute improper command

+
+

Syntax

+
compute ID group-ID improper
+
+
+
    +
  • ID, group-ID are documented in compute command
    • +
  • improper = style name of this compute command
    • +
+
+
+

Examples

+
compute 1 all improper
+
+
+
+
+

Description

+

Define a computation that extracts the improper energy calculated by +each of the improper sub-styles used in the improper_style hybrid command. These values are made +accessible for output or further processing by other commands. The +group specified for this command is ignored.

+

This compute is useful when using improper_style hybrid if you want to know the portion of the +total energy contributed by one or more of the hybrid sub-styles.

+

Output info:

+

This compute calculates a global vector of length N where N is the +number of sub_styles defined by the improper_style hybrid command. which can be accessed by indices +1-N. These values can be used by any command that uses global scalar +or vector values from a compute as input. See this section for an overview of LAMMPS output +options.

+

The vector values are “extensive” and will be in energy +units.

+
+
+

Restrictions

+
+
none
+
+ +
+ + +
+
+
+ + +
+ +
+

+ © Copyright 2013 Sandia Corporation. +

+
+ Built with Sphinx using a theme provided by Read the Docs. + +
+ +
+
+ +
+ +
+ + + + + + + + + + + + + + + + + + + + + + + + + + + + \ No newline at end of file diff --git a/doc/compute_improper.rst b/doc/compute_improper.rst new file mode 100644 index 0000000000..ade78d6cb7 --- /dev/null +++ b/doc/compute_improper.rst @@ -0,0 +1,59 @@ +.. index:: compute improper + +compute improper command +======================== + +Syntax +"""""" + +.. parsed-literal:: + + compute ID group-ID improper + +* ID, group-ID are documented in :doc:`compute ` command +* improper = style name of this compute command + +Examples +"""""""" + +.. parsed-literal:: + + compute 1 all improper + +Description +""""""""""" + +Define a computation that extracts the improper energy calculated by +each of the improper sub-styles used in the :doc:`improper_style hybrid ` command. These values are made +accessible for output or further processing by other commands. The +group specified for this command is ignored. + +This compute is useful when using :doc:`improper_style hybrid ` if you want to know the portion of the +total energy contributed by one or more of the hybrid sub-styles. + +**Output info:** + +This compute calculates a global vector of length N where N is the +number of sub_styles defined by the :doc:`improper_style hybrid ` command. which can be accessed by indices +1-N. These values can be used by any command that uses global scalar +or vector values from a compute as input. See :ref:`this section ` for an overview of LAMMPS output +options. + +The vector values are "extensive" and will be in energy +:doc:`units `. + +Restrictions +"""""""""""" + none + +Related commands +"""""""""""""""" + +:doc:`compute pe `, :doc:`compute pair ` + +**Default:** none + + +.. _lws: http://lammps.sandia.gov +.. _ld: Manual.html +.. _lc: Section_commands.html#comm diff --git a/doc/compute_improper.txt b/doc/compute_improper.txt new file mode 100644 index 0000000000..f0d2fa400e --- /dev/null +++ b/doc/compute_improper.txt @@ -0,0 +1,53 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +compute improper command :h3 + +[Syntax:] + +compute ID group-ID improper :pre + +ID, group-ID are documented in "compute"_compute.html command +improper = style name of this compute command :ul + +[Examples:] + +compute 1 all improper :pre + +[Description:] + +Define a computation that extracts the improper energy calculated by +each of the improper sub-styles used in the "improper_style +hybrid"_improper_hybrid.html command. These values are made +accessible for output or further processing by other commands. The +group specified for this command is ignored. + +This compute is useful when using "improper_style +hybrid"_improper_hybrid.html if you want to know the portion of the +total energy contributed by one or more of the hybrid sub-styles. + +[Output info:] + +This compute calculates a global vector of length N where N is the +number of sub_styles defined by the "improper_style +hybrid"_improper_style.html command. which can be accessed by indices +1-N. These values can be used by any command that uses global scalar +or vector values from a compute as input. See "this +section"_Section_howto.html#howto_15 for an overview of LAMMPS output +options. + +The vector values are "extensive" and will be in energy +"units"_units.html. + +[Restrictions:] none + +[Related commands:] + +"compute pe"_compute_pe.html, "compute pair"_compute_pair.html + +[Default:] none