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clarify tasks for single() for Bond and Angle classes

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Axel Kohlmeyer
2020-10-16 10:48:00 -04:00
parent f5c457334a
commit f547cb4262
1 changed files with 21 additions and 21 deletions
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42
doc/src/Modify_bond.rst
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@ -13,24 +13,24 @@ Here is a brief description of common methods you define in your
new derived class. See bond.h, angle.h, dihedral.h, and improper.h
for details and specific additional methods.
+-----------------------+---------------------------------------------------------------------------+
| init | check if all coefficients are set, calls *init_style* (optional) |
+-----------------------+---------------------------------------------------------------------------+
| init_style | check if style specific conditions are met (optional) |
+-----------------------+---------------------------------------------------------------------------+
| compute | compute the molecular interactions (required) |
+-----------------------+---------------------------------------------------------------------------+
| settings | apply global settings for all types (optional) |
+-----------------------+---------------------------------------------------------------------------+
| coeff | set coefficients for one type (required) |
+-----------------------+---------------------------------------------------------------------------+
| equilibrium_distance | length of bond, used by SHAKE (required, bond only) |
+-----------------------+---------------------------------------------------------------------------+
| equilibrium_angle | opening of angle, used by SHAKE (required, angle only) |
+-----------------------+---------------------------------------------------------------------------+
| write & read_restart | writes/reads coeffs to restart files (required) |
+-----------------------+---------------------------------------------------------------------------+
| single | force and energy of a single bond or angle (required, bond or angle only) |
+-----------------------+---------------------------------------------------------------------------+
| memory_usage | tally memory allocated by the style (optional) |
+-----------------------+---------------------------------------------------------------------------+
+-----------------------+---------------------------------------------------------------------------------------+
| init | check if all coefficients are set, calls *init_style* (optional) |
+-----------------------+---------------------------------------------------------------------------------------+
| init_style | check if style specific conditions are met (optional) |
+-----------------------+---------------------------------------------------------------------------------------+
| compute | compute the molecular interactions (required) |
+-----------------------+---------------------------------------------------------------------------------------+
| settings | apply global settings for all types (optional) |
+-----------------------+---------------------------------------------------------------------------------------+
| coeff | set coefficients for one type (required) |
+-----------------------+---------------------------------------------------------------------------------------+
| equilibrium_distance | length of bond, used by SHAKE (required, bond only) |
+-----------------------+---------------------------------------------------------------------------------------+
| equilibrium_angle | opening of angle, used by SHAKE (required, angle only) |
+-----------------------+---------------------------------------------------------------------------------------+
| write & read_restart | writes/reads coeffs to restart files (required) |
+-----------------------+---------------------------------------------------------------------------------------+
| single | force (bond only) and energy of a single bond or angle (required, bond or angle only) |
+-----------------------+---------------------------------------------------------------------------------------+
| memory_usage | tally memory allocated by the style (optional) |
+-----------------------+---------------------------------------------------------------------------------------+