How do I import a .itp file from molecular dynamics simulation
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I have been trying to import a .itp file from molecular dynamics simulation but the format specifications seems not work.
Below is the sample code I a have been trying to utilize.
close all; clear all; clc;
filename = 'Input correct filename';
path = 'Input correct Path';
a = [path '/' filename];
readstartrow = 16; % start reading after row 16
fileID = fopen(a);
format = '%d%5s%5d%5s%5s%5d%8.2f%8.4f%8s%8.4f%*[^ ;]'; % Format specs for the
All = textscan(fileID,format, 100,'Delimiter','','WhiteSpace', '', 'EmptyValue' ,NaN,'HeaderLines', readstartrow,'ReturnOnError', false);
fclose(fileID)
I have attached a screenshot of how the file appears
Accepted Answer
More Answers (1)
Walter Roberson
on 22 Feb 2020
>> celldisp(textscan('; qtot', '%8s'))
ans{1}{1} =
;
ans{1}{2} =
qtot
When you use %s without a width, scanning stops at the first whitespace or delimiter.
When you use %s with a width, scanning stops at the first whitespace or delimiter, or the width, whichever happens first.
You cannot use %s with or without a width to read exactly a certain number of characters.
You can use %c with a width to read exactly that many characters (partial reads at the end of input are discarded though.)
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