conversion calculation and optimal calculation

tic

p=0.0; %percentage of dumbbells

ps=1-p; %percentage of spheres

intruder_diam=5;

r=(0.5/(2^(0.5)));%dumbell radius

Area_dumb=2*pi*r*r;

r_s=(Area_dumb/pi)^0.5;%Multiply by 1.1 to set to maximum radius

NoOfParticles=180000;

Lx_t=[-150 150]; Ly_t=[-600 600];

Lx=[Lx_t(1)+2*r_s Lx_t(2)-2*r_s];

Ly=[Ly_t(1)+2*r_s Ly_t(2)-2*r_s];

%Predefined

rad_wall=0.5;

trash1=(Lx_t(1)+rad_wall:(2*rad_wall):Lx_t(2)-rad_wall)';

walls1=[trash1 rad_wall+Ly_t(1)+0*trash1 rad_wall+0*trash1];

walls2=[trash1 -rad_wall+Ly_t(2)+0*trash1 rad_wall+0*trash1];

walls=[walls1; walls2];

NoOfDumbs=floor(p*NoOfParticles);

NoOfSpheres=NoOfParticles-NoOfDumbs;

template=[-r 0; r 0];

template2=[0 0];

NoOfTrials=5000000;

%config=[template [r; r]];

%configuration

NoOfWallParts=length(walls(:,1));

config=zeros(NoOfDumbs*2+NoOfSpheres+NoOfWallParts+1,3);

config(2:NoOfWallParts+1,:)=walls;

config(1,:)=[0 0 intruder_diam/2];

pos=randi([0,1000000000000],NoOfTrials,2)/10^12;

pos(:,1)=pos(:,1)*diff(Lx)+Lx(1);

pos(:,2)=pos(:,2)*diff(Ly)+Ly(1);

angle=rand(NoOfTrials,1)*pi;

radsdumb=(0.2*(rand(NoOfTrials,1)-0.5)+1)*r;

rads=(0.2*(rand(NoOfTrials,1)-0.5)+1)*r_s;

counter=0;

label=NoOfWallParts+1;

for i=1:NoOfTrials

if(counter<NoOfDumbs)

coords=[pos(i,1)+radsdumb(i)*cos(angle(i)) pos(i,2)+radsdumb(i)*sin(angle(i)) radsdumb(i); pos(i,1)-radsdumb(i)*cos(angle(i)) pos(i,2)-radsdumb(i)*sin(angle(i)) radsdumb(i)];

arr=[(config(1:label,1)-coords(1,1)).^2+(config(1:label,2)-coords(1,2)).^2-(config(1:label,3)+coords(1,3)).^2; (config(1:label,1)-coords(2,1)).^2+(config(1:label,2)-coords(2,2)).^2-(config(1:label,3)+coords(2,3)).^2];

minim=min(arr);

if(minim>=0)

init=label+1;

label=label+2;

counter=counter+1;

config(init:label,:)=coords;

end

elseif (counter>=NoOfDumbs && counter<NoOfParticles)

coords=[pos(i,1) pos(i,2) rads(i)];

arr=[(config(1:label,1)-coords(1,1)).^2+(config(1:label,2)-coords(1,2)).^2-(config(1:label,3)+coords(1,3)).^2];

minim=min(arr);

if(minim>=0)

label=label+1;

counter=counter+1;

config(label,:)=coords;

end

end

end

checker=[1;2*ones(NoOfWallParts,1);3*ones(2*NoOfDumbs,1);4*ones(NoOfSpheres,1)];

Final=[checker config];

%Final=[ones(NoOfDumbs*2,1) config(NoOfWallParts+1:NoOfWallParts+2*NoOfDumbs,:); 2*ones(NoOfSpheres,1) config(NoOfWallParts+1+2*NoOfDumbs:NoOfWallParts+2*NoOfDumbs+NoOfSpheres,:); [3*ones(NoOfWallParts/2,1); 4*ones(NoOfWallParts/2,1)] walls];

lammps=[(1:length(Final(:,1)))' Final(:,1) Final(:,4)*2 1+Final(:,1)*0 Final(:,2:3) Final(:,1)*0 Final(:,1)*0 Final(:,1)*0 Final(:,1)*0];

molecules0=[(1:(NoOfWallParts+1))' (1:(NoOfWallParts+1))'];

molecules1=[NoOfWallParts+1+(1:2*NoOfDumbs)' NoOfWallParts+1+floor((2:1+2*NoOfDumbs)'/2)];

%molecules2=[(2*NoOfDumbs+1:2*NoOfDumbs+NoOfSpheres+NoOfWallParts)' floor((1+2*NoOfDumbs)'/2)+(1:NoOfSpheres+NoOfWallParts)'];

molecules2=[NoOfWallParts+1+2*NoOfDumbs+(1:NoOfSpheres)' NoOfWallParts+1+NoOfDumbs+(1:NoOfSpheres)'];

molecule=[molecules0;molecules1;molecules2];

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[Varun]

Hello! Can you please clarify what your doubt is?