Hi Jason and Daniel,
Cool! I love to use shell and awk for the data analysis! Thanks for developing that tool!
All the best,
Pengfei
On Apr 1, 2014, at 9:04 PM, Bill Ross <ross.cgl.ucsf.EDU> wrote:
> I hope you will at least provide a tool to translate trajectories
> from ptraj/cpptraj to shawshank.
>
> Thanks,
> Bill
>
> Jason Swails <jason.swails.gmail.com> wrote:
>
>> Thank you for your interest in shawktraj.
>>
>> We chose awk and shell as the new implementation languages precisely
>> because their utter simplicity makes documentation and tutorials
>> entirely unnecessary.
>>
>> Best regards,
>> Jason
>>
>> On Tue, 2014-04-01 at 22:34 +0530, MOHD HOMAIDUR RAHMAN wrote:
>>> Dear Swails and Roe
>>>
>>> Thank you for providing new trajectory analysis tool.
>>>
>>> I will be great if you peoples also add tutorials with examples how to use
>>> this new trajectory analysis tool.
>>>
>>> Thank you
>>>
>>> Rahman
>>>
>>> On Tue, Apr 1, 2014 at 9:22 PM, Marcus Arieno <marieno.nd.edu> wrote:
>>>
>>>> Fantastic. I am truly shawked!
>>>>
>>>>
>>>> On Tue, Apr 1, 2014 at 10:02 AM, Adrian Roitberg <roitberg.ufl.edu> wrote:
>>>>
>>>>> I think this is excellent work. Congrats to Jason and Dan.
>>>>>
>>>>> Now, I understand that there will be a new release soon adding Ruby on
>>>>> Rails and C++++ options ?
>>>>>
>>>>> a.
>>>>>
>>>>> On 4/1/14 7:03 AM, Jason Swails wrote:
>>>>>> Dear Amberites,
>>>>>>
>>>>>> We are pleased to announce the development and now the release of a new
>>>>>> trajectory analysis tool. For years, the program 'ptraj' had been the
>>>>>> principle module for analyzing trajectories in the Amber suite of
>>>>>> programs that recently gave way to a reimplementation in C++ called
>>>>>> cpptraj. We have decided to reimplement this functionality again,
>>>>>> avoiding the headaches of using needlessly complex programming
>>>> languages
>>>>>> in favor of a far more user-friendly pair of programming languages --
>>>>>> POSIX shell and the popular awk languages.
>>>>>>
>>>>>> This new program, shawktraj, couples the advanced technology developed
>>>>>> within ptraj and cpptraj with the power, flexibility, and simplicity of
>>>>>> the shell and awk languages to develop a powerful program for
>>>> performing
>>>>>> any and all trajectory and data analyses with the natural, expressive,
>>>>>> and easy-to-master interface afforded by shell and awk.
>>>> Computationally
>>>>>> intensive functionality has been implemented with a combination of C++
>>>>>> and compiled python so that the performance and scalability of
>>>> shawktraj
>>>>>> at least matches that of its predecessors ptraj and cpptraj.
>>>> Parallelism
>>>>>> has been implemented with custom SSH/RSH calls and shared files,
>>>>>> allowing use of multiple processors where available.
>>>>>>
>>>>>> The user interface of shawktraj was designed to be completely
>>>> compatible
>>>>>> with the interface developed in cpptraj and can be used as a true
>>>>>> drop-in replacement. The code is currently available under a
>>>> permissive
>>>>>> open-source license on Github, with the link to the repository given in
>>>>>> the postscript of this announcement. We encourage anybody and
>>>> everybody
>>>>>> that is interested to visit the Github page and give shawktraj a try.
>>>>>> It is already fully-functional and currently implements all of
>>>> cpptraj's
>>>>>> functionality.
>>>>>>
>>>>>> On behalf of two members of the Amber/SHAWKTRAJ development team,
>>>>>> Jason Swails and Dan Roe
>>>>>>
>>>>>>
>>>>>> Github address: https://github.com/swails/shawktraj
>>>>>>
>>>>>> "shawktraj - it will shawk you..."
>>>>>>
>>>>>
>>>>> --
>>>>> Dr. Adrian E. Roitberg
>>>>>
>>>>> Colonel Allan R. and Margaret G. Crow Term Professor.
>>>>> Quantum Theory Project, Department of Chemistry
>>>>> University of Florida
>>>>> roitberg.ufl.edu
>>>>> 352-392-6972
>>>>>
>>>>>
>>>>> _______________________________________________
>>>>> AMBER mailing list
>>>>> AMBER.ambermd.org
>>>>> http://lists.ambermd.org/mailman/listinfo/amber
>>>>>
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>>
>> --
>> Jason M. Swails
>> BioMaPS,
>> Rutgers University
>> Postdoctoral Researcher
>>
>>
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Received on Tue Apr 01 2014 - 20:30:03 PDT
