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invalid command name mnpar #8

Open Laxmibhai opened 3 years ago

Laxmibhai commented 3 years ago

Hi Dr. Vosegaard

My name is Lakshmi. I am a graduate student from Prof. Christopher Jaroniec's lab. Attached are the SIMPSON input files, these are sent to us by Prof. Tatyana Polenova. They used it to Fit the experimental data from the PARS experiment. But, when I am running the simulation I am getting the following error message.

DCC LB rms chi^2 Error when evaluating 'main' section of input script N107.82C57.29.simps.in: invalid command name "mnpar"

I also tried running the examples for fitting data from https://inano.au.dk/about/research-centers-and-projects/nmr/software/simpson/. But it is giving another error

invalid command name "opt::function"

My guess is this is an issue with the software installation. I am using version 4.1.1. The SIMPSON code from Prof. Tatyana’s lab is written for version 2. Could you please help me with this.

Thank you so much Lakshmi

N107.82C57.29.simps.in.zip

zdetos commented 3 years ago

Try these files. It includes the opt package and an example of how to use it. It should work. Regards, Zdeněk Tošner

po 1. 3. 2021 v 22:17 odesílatel Laxmibhai notifications@github.com napsal:

Hi Dr. Vosegaard

My name is Lakshmi. I am a graduate student from Prof. Christopher Jaroniec's lab. Attached are the SIMPSON input files, these are sent to us by Prof. Tatyana Polenova. They used it to Fit the experimental data from the PARS experiment. But, when I am running the simulation I am getting the following error message.

DCC LB rms chi^2 Error when evaluating 'main' section of input script N107.82C57.29.simps.in: invalid command name "mnpar"

I also tried running the examples for fitting data from https://inano.au.dk/about/research-centers-and-projects/nmr/software/simpson/. But it is giving another error

invalid command name "opt::function"

My guess is this is an issue with the software installation. I am using version 4.1.1. The SIMPSON code from Prof. Tatyana’s lab is written for version 2. Could you please help me with this.

Thank you so much Lakshmi

N107.82C57.29.simps.in.zip https://github.com/vosegaard/simpson/files/6064515/N107.82C57.29.simps.in.zip

— You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub https://github.com/vosegaard/simpson/issues/8, or unsubscribe https://github.com/notifications/unsubscribe-auth/ACXMSWMLIWZQ6T74KJ5Q5CTTBP775ANCNFSM4YNLU3AA .

-- RNDr. Zdeněk Tošner, Ph.D. Tel.: +420 221 95 1323 E-mail: zdenek.tosner@natur.cuni.cz

Laboratory of NMR Spectroscopy Charles University in Prague Faculty of Science Albertov 6, 128 43 Praha 2 www.natur.cuni.cz/en

Laxmibhai commented 3 years ago

sorry, I could not find any files with the reply, Thank you Lakshmi

zdetos commented 3 years ago

OK, drop me an email directly : tosner@natur.cuni.cz

po 1. 3. 2021 v 23:08 odesílatel Laxmibhai notifications@github.com napsal:

sorry, I could not find any files with the reply, Thank you Lakshmi

— You are receiving this because you commented. Reply to this email directly, view it on GitHub https://github.com/vosegaard/simpson/issues/8#issuecomment-788334770, or unsubscribe https://github.com/notifications/unsubscribe-auth/ACXMSWJ65JERLWZEQ6YG7MTTBQF5PANCNFSM4YNLU3AA .

-- RNDr. Zdeněk Tošner, Ph.D. Tel.: +420 221 95 1323 E-mail: zdenek.tosner@natur.cuni.cz

Laboratory of NMR Spectroscopy Charles University in Prague Faculty of Science Albertov 6, 128 43 Praha 2 www.natur.cuni.cz/en

vosegaard commented 3 years ago

Hi, Lakshmi

We do not use minuit anymore – we had to skip this years ago since there were too many incompatibility problems between the minuit code and the SIMPSON code.

As Zdenek mentioned, we have made a replacement library (opt), which may be downloaded from this URL

https://inano.au.dk/about/research-centers-and-projects/nmr/software/tcl-libraries/

The file is found on the right side called opt-1.0.zip. The zip file contains examples on how to use the library in Tcl or SIMPSON.

Good luck, Thomas

From: Laxmibhai notifications@github.com Reply to: vosegaard/simpson reply@reply.github.com Date: Monday, 1 March 2021 at 22.17 To: vosegaard/simpson simpson@noreply.github.com Cc: Subscribed subscribed@noreply.github.com Subject: [vosegaard/simpson] invalid command name mnpar (#8)

Hi Dr. Vosegaard

My name is Lakshmi. I am a graduate student from Prof. Christopher Jaroniec's lab. Attached are the SIMPSON input files, these are sent to us by Prof. Tatyana Polenova. They used it to Fit the experimental data from the PARS experiment. But, when I am running the simulation I am getting the following error message.

DCC LB rms chi^2 Error when evaluating 'main' section of input script N107.82C57.29.simps.in: invalid command name "mnpar"

I also tried running the examples for fitting data from https://inano.au.dk/about/research-centers-and-projects/nmr/software/simpson/. But it is giving another error

invalid command name "opt::function"

My guess is this is an issue with the software installation. I am using version 4.1.1. The SIMPSON code from Prof. Tatyana’s lab is written for version 2. Could you please help me with this.

Thank you so much Lakshmi

N107.82C57.29.simps.in.ziphttps://github.com/vosegaard/simpson/files/6064515/N107.82C57.29.simps.in.zip

— You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHubhttps://github.com/vosegaard/simpson/issues/8, or unsubscribehttps://github.com/notifications/unsubscribe-auth/AAIKRJ26KL7SI73USGDVKXLTBP775ANCNFSM4YNLU3AA.