How do I import a .itp file from molecular dynamics simulation

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Anthony Owusu-Mensah
编辑： Anthony Owusu-Mensah 2020-2-24
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

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采纳的回答

Anthony Owusu-Mensah
编辑：Anthony Owusu-Mensah 2020-2-24
Path = 'Type in the correct path'
filename = 'Input the correct filename'
fileloc =[Path '/' filename];
fileID = fopen(fileloc); %openFile for reading
readstartrow = 16; %skip the first 16 rows
natoms = 134; % number of atoms in POPC file
format = '%10d%15s%8d%8s%8s%8d%8.2f%8.3f%10s%4.4f%*[^\n]';
AllColumns = textscan(fileID, format, natoms, 'Delimiter', '',...
WhiteSpace', '', 'EmptyValue' ,NaN,'HeaderLines', readstartrow, 'ReturnOnError', false); %Reads all columns of POPC.itp file
fclose(fileID);
charge = AllColumns{7}; %Returns all charges

更多回答（1 个）

Walter Roberson
Walter Roberson 2020-2-22
>> 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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