data processing

introduction

this project was to extract a data from the file themo.dat and make the the plots and finf the molecular weight of the molecule

explanation summary

first created file to store the values extracted from the data file and ihad to figure out proper ways of extracting the data out of the datha file and store it in a seperate which was the hardest part of the this assignment ,faced so mant errors during this

then after sucessfully extracting the data i created the plots of the molecules and stored it in a sepreate file (using mkdir and change direcory) then ihad to calculate the molecular weight of each molecule found the atomic mass of each element in the inter net and using that the molecular mass was calculated

coding

in the starting i open the file(usingfopen)and gave the file a pointer variable, then icreated two more files to store the values of coefficient and temprature range (usinf fgetl)

then reading the values stored in the coefficients

then comes the coding of the molecularmass function(falsly named as molar mass)

the values of the atomomic weight which igot from the internet is copied in this piece of code ,here i created 3 files to write the values of temprature,details ofthe molecule and the name of the molecule this was the three file created then by reading those files i calculated the values of molecular mass this molecular mass value is then called from the main code and along with the plots the value of molecular mass is saved in a text file when we look at the plots close enough we can see that the plot is split into two sections this is beacuse of the different coefficeients for the different coefficient range (low-medium and medium-high)

lots of small small snippets used for extracting the data has made this code this big othe wise it would have been shot

honestly this so far this the biggest set of code i have ever written thus i faced a lot of errors

but was a great experince for me in coding

maincode

%reading from nasa file and writing
f1=fopen('THERMO.dat','r');
f2=fopen('co_efficients.txt','w')
f3=fopen('temprature range.txt','w')
%startline skip
for i=1:2
  a=fgetl(f1);
  b=fgetl(f1);
  c=fgetl(f1);
end
% writing values of temp and coeff
r=8.314
q=c(1:10);
 x=str2num(c(48:75))%temp range value1
fprintf(f3,'%10d\n',x)
%loop for temp and coeff
for i=1:53
a=fgetl(f1);
b=fgetl(f1);
c=fgetl(f1);
e=fgetl(f1);
if any (size(e)>20)
 z=str2num(e(48:75))%temp range for all values except last
 fprintf(f3,'%10d\n',z)
end
d1=[a(1:75),b(1:75),c(1:75)]
d=findstr(d1,'E');
d=[-3,d(1:14)]
 for j=1:14
  v(j)=str2num(d1(d(j)+4:d(j+1)+3))
   fprintf(f2,'%20d\n',v(j))% writing coefficients
 end
end 
fclose(f3)
fclose(f1)
fclose(f2)
%reading the written file
f4=fopen('temprature range.txt','r')
f5=fopen('co_efficients.txt','r')
f6=fopen('molecules.txt','r')
fgetl(f6)
k=molarmass()
ct=1
%loop for reading temp range
   for i=1:53%give the value 53
       
  d=fgetl(f6)
  e=d(1:10)
 a=str2num(fgetl(f4))
 b=str2num(fgetl(f4))
 c=str2num(fgetl(f4))
 t=a:c%low temp
 t1=c:b%high temp
  for j=1:7
      q(j)=str2num(fgetl(f5))%low temp coefficients    
end
  for l=1:7
      q1(l)=str2num(fgetl(f5))%high temp coefficients    
end
    mkdir(e)%make a directory
    cd(e)%change the working directory
    f7=fopen('molarmass.txt','w')
    fprintf(f7,'%s\n%d%s\n%s','molecularmass',k(i),'AMU','1amu=1.6605e-27kg')
 %low temp
    term1=q(2).*t
    term2=q(3).*t.^2
    term3=q(4).*t.^3
    term4=q(5).*t.^4   
  cp=r.*(q(1)+term1+term2+term3+term4+q(5).*t.^3)  
  h=r.*(q(1)+term1/2+term2/3+term3/4+term4/5+q(6)./t).*t
  s=r.*(q(1).*log(t)+term1+term2/2+term3/3+term4/4+q(7))
  %high temp
     term1=q1(2).*t1
    term2=q1(3).*t1.^2
    term3=q1(4).*t1.^3
    term4=q1(5).*t1.^4
  cp1=r.*(q1(1)+term1+term2+term3+term4)  
  h1=r.*(q1(1)+term1/2+term2/3+term3/4+term4/5+q(6)./t1).*t1
  s1=r.*(q1(1).*log(t1)+term1+term2/2+term3/3+term4/4+q1(7))
  %plots
  
  figure(ct)
  hold on
 plot(t,cp,'linewidth',3,'color','r');
  plot(t1,cp1,'linewidth',3,'color','r');
 xlabel('tempratutre range ');
 ylabel('specfic heat capacity')
 plot1=sprintf('(t vs cp) plot %s.png',e);
        saveas(gcf,plot1);
      ct=ct+1  
 figure(ct)
 hold on
 plot(t,h,'linewidth',3,'color','b');
 plot(t1,h1,'linewidth',3,'color','b');
 xlabel('temp range')
 ylabel('enthalphy')
 plot2=sprintf('(t vs h)plot %s.png',e);
         saveas(gcf,plot2);
         ct=ct+1 
 figure(ct)
 hold on
 plot(t,s,'linewidth',3,'color','y');
 plot(t1,s1,'linewidth',3,'color','y');
 xlabel('temp range')
 ylabel('entropy')
  plot3=sprintf('(t vs s)plot%s.png',e)
         saveas(gcf,plot3); 
         ct=ct+1 
  cd .. %return to previous directory
     
 end
fclose(f5)
fclose(f6)
fclose(f4)
 
   



  

function for molecular weight calculation

function F=molarmass()
%molar mass of atom
C=12.0107;
H=1.00784;
N=14.0067;
S=32.065;
O=15.999;
AR=39.948;
amu=1.66054e-18;
%reading from the data and writing it in a file
 f1=fopen('THERMO.dat','r');
 f2=fopen('molecules.txt','w')
 f3=fopen('atom_no.txt','w')
 f4=fopen('temp.txt','w')
 %start line skip
for i=1:5
  fgetl(f1); 
end
%data for molecules txt file
for i=1:53
 m=(fgetl(f1))
 p(i)={m(1:10)}
 atom1(i)={m(25:26)};
 no_of_atom_1(i)=m(29:29);
 atom2(i)={m(30:31)};
 no_of_atom_2(i)=m(34:34);
 atom3(i)={m(35:36)};
 no_of_atom_3(i)=m(39:39);
%skip coefficient line
   for j=1:3
     fgetl(f1);    
   end
end
%writing the header file of moleculetxt 
 fprintf(f2,'%10s%10s%10s%10s%10s%10s%10s\n','molecule','atom1','atom1no','atom2','atom2no','atom3','atom3no')
atom1=cell2mat(atom1)
atom2=cell2mat(atom2)
atom3=cell2mat(atom3)
%atom3=[' ',atom3(1:105)]
atom3(23)='S'%the text of this was missing from the file
z=' ';
%making the other than non numeric values zero
n=1
for i=1:53   
   if no_of_atom_1(i)==z
       no_of_atom_1(i)='0'
   end   
   if (no_of_atom_2(i))==z
       no_of_atom_2(i)='0'
   end
    if (no_of_atom_3(i))==z
      no_of_atom_3(i)='0'
    end
    
   if (atom2(n))==z
       atom2(n)='0'
   end
    if (atom3(n))==z
      atom3(n)='0'
    end
  n=n+2  
    
end    
%writing the data into the molecule txt
 for i=1:53
     noA1(i)=str2num(no_of_atom_1(i))
     noA2(i)=str2num(no_of_atom_2(i))
     noA3(i)=str2num(no_of_atom_3(i))
 end 
 noA3(12)=1
n=1
for i=1:53  
 fprintf(f2,'%10s%10s%10d%10s%10d%10s%10d',p{i},atom1(n:n+1),noA1(i),atom2(n:n+1),noA2(i),atom3(n:n+1),noA3(i))
 fprintf(f2,'\n')
 n=n+2;
end
%making the atom value zero if not present
a=strfind(atom2,' ')
for i=1:length(a)
b=a(i)
atom2(b)=0
end
a=strfind(atom3,' ')
for i=1:length(a)
b=a(i)
atom3(b)=0
end
n=1
 for i=1:53
  a=eval(atom1(n:n+1))
  b=eval(atom2(n))
  c=eval(atom3(n))
  F(i)=(a*noA1(i)+b*noA2(i)+c*noA3(i))
  n=n+2
end    
fclose(f1)
fclose(f2)
fclose(f3)
fclose(f4)

file where all the plotsand moleculear weight are stored

molecules detalis

plots