From 82e34ca7044bd09d7d5875163a5dc4615fdc8ca2 Mon Sep 17 00:00:00 2001 From: Frederik Lizak Johansen <43652292+FrederikLizakJohansen@users.noreply.github.com> Date: Fri, 15 Sep 2023 16:26:02 +0200 Subject: [PATCH] Update paper.md --- paper/paper.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/paper/paper.md b/paper/paper.md index b677bcb..d17c83b 100644 --- a/paper/paper.md +++ b/paper/paper.md @@ -93,9 +93,9 @@ The choice of GPU hardware has a substantial influence on this speed advantage. # Statement of need -Several software packages already exist for simulating the Debye scattering equation, including DiffPy-CMI,[@juhas2015complex] debyer,[@debyer] Debussy,[@cervellino2010debussy; @cervellino2015debussy] TOPAS,[@coelho2018topas] and BCL::SAXS.[@putnam2015bcl] Our software distinguishes itself in several ways. Firstly, it is freely available and open-source licensed under the Apache License 2.0. Moreover, it is conveniently implemented as a ‘pip’ install package and has been integrated with Google Colab[https://github.com/FrederikLizakJohansen/DebyeCalculatorGPU/blob/main/quickstart/QuickStart.ipynb], allowing users to rapidly calculate the Debye scattering equation without the need of local software installations. DebyeCalculator can be run on both CPU, GPU and through an interactive interface (see \autoref{fig:Figure2}), where users can calculate I(Q), S(Q), F(Q) and G(r) from structural models with one click. +Several software packages already exist for simulating the Debye scattering equation, including DiffPy-CMI,[@juhas2015complex] debyer,[@debyer] Debussy,[@cervellino2010debussy; @cervellino2015debussy] TOPAS,[@coelho2018topas] and BCL::SAXS.[@putnam2015bcl] Our software distinguishes itself in several ways. Firstly, it is freely available and open-source licensed under the Apache License 2.0. Moreover, it is conveniently implemented as a ‘pip’ install package and has been integrated with Google Colab[https://github.com/FrederikLizakJohansen/DebyeCalculatorGPU/blob/main/quickstart/QuickStart.ipynb], allowing users to rapidly calculate the Debye scattering equation without the need of local software installations. DebyeCalculator can be run on both CPU, GPU and through an interactive interface (see \autoref{fig:figure2}), where users can calculate I(Q), S(Q), F(Q) and G(r) from structural models with one click. -![The interact mode of DebyeCalculator provides a one-click interface, where user can update parameters and visualise I(Q), S(Q), F(Q) and G(r). Additionally, the I(Q), S(Q), F(Q), G(r) and xyz-file can be downloaded, including metadata.\label{fig:Figure2}](../figures/Figure2.png) +![The interact mode of DebyeCalculator provides a one-click interface, where user can update parameters and visualise I(Q), S(Q), F(Q) and G(r). Additionally, the I(Q), S(Q), F(Q), G(r) and xyz-file can be downloaded, including metadata.\label{fig:figure2}](../figures/figure2.png) # Acknowledgements