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vitroid committed May 5, 2021
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14 changes: 7 additions & 7 deletions README.md
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A [GenIce2](https://github.com/vitroid/GenIce) format plugin to detect cage-like topologies.

version 2.1
version 2.1.1

## Requirements

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## Usage
Usage:
% genice CS1 -r 2 2 2 -f cage[12,14-16:ring=-6]
% genice CRN1 -f cage[sizes=3-10:json]
% genice CRN1 -f cage[sizes=3-10:yaplot]
% genice CS2 -w tip4p -f cage[gromacs:sizes=-16:ring=5,6]
% analice traj.gro -O OW -H HW[12] -w tip4p -f cage[quad]
% analice traj.gro -O OW -H HW[12] -w tip4p -f cage[quad:json]
% genice2 CS1 -r 2 2 2 -f cage[12,14-16:ring=-6]
% genice2 CRN1 -f cage[sizes=3-10:json]
% genice2 CRN1 -f cage[sizes=3-10:yaplot]
% genice2 CS2 -w tip4p -f cage[gromacs:sizes=-16:ring=5,6]
% analice2 traj.gro -O OW -H HW[12] -w tip4p -f cage[quad]
% analice2 traj.gro -O OW -H HW[12] -w tip4p -f cage[quad:json]

It may not work with a small structure. (In the example above, the unit cell of CS1 is extended to 2x2x2 so as to avoid detecting cell-spanning wierd cages.)

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2 changes: 1 addition & 1 deletion genice2_cage/__init__.py
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# -*- coding: utf-8 -*-
__version__ = "2.1" # for genice2
__version__ = "2.1.1" # for genice2
12 changes: 6 additions & 6 deletions genice2_cage/formats/cage.py
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A GenIce2 format plugin to detect cage-like topologies.
Usage:
% genice CS1 -r 2 2 2 -f cage[12,14-16:ring=-6]
% genice CRN1 -f cage[sizes=3-10:json]
% genice CRN1 -f cage[sizes=3-10:yaplot]
% genice CS2 -w tip4p -f cage[gromacs:sizes=-16:ring=5,6]
% analice traj.gro -O OW -H HW[12] -w tip4p -f cage[quad]
% analice traj.gro -O OW -H HW[12] -w tip4p -f cage[quad:json]
% genice2 CS1 -r 2 2 2 -f cage[12,14-16:ring=-6]
% genice2 CRN1 -f cage[sizes=3-10:json]
% genice2 CRN1 -f cage[sizes=3-10:yaplot]
% genice2 CS2 -w tip4p -f cage[gromacs:sizes=-16:ring=5,6]
% analice2 traj.gro -O OW -H HW[12] -w tip4p -f cage[quad]
% analice2 traj.gro -O OW -H HW[12] -w tip4p -f cage[quad:json]
It may not work with a small structure. (In the example above, the unit cell of CS1 is extended to 2x2x2 so as to avoid detecting cell-spanning wierd cages.)
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