Revision eff8367b00e1d12c17542bb9d03d85960a3e53e8 authored by yaojunz on 13 October 2020, 01:33:11 UTC, committed by GitHub on 13 October 2020, 01:33:11 UTC
1 parent a04f005
InitialState_ValenceStoichiometry_MediumSystem.m
clear
clc
Folder='InitialState_MediumSystem_ValenceStoichiometry/';
mkdir(Folder)
Rescale=4.5;
BoxSize(1)=250;
BoxSize(2)=50;
BoxSize(3)=50;
BoxSize=BoxSize*2^(1/3);
L1=14;
Ratio=14./(12:16);
for L2=12:16
for ratio=Ratio
NP=5000;
NP1=round(NP*ratio/(ratio+1)/L1);
NP2=round(NP/(ratio+1)/L2);
x=(0)*max(L1,L2)-(max(L1,L2)-1)/2;
y=((0:15)-7.5)*2/3*1.12;
z=((0:15)-7.5)*2/3*1.12;
[X,Y,Z]=meshgrid(x,y,z);
X=reshape(X,[],1);
Y=reshape(Y,[],1);
Z=reshape(Z,[],1);
nx=length(x);
ny=length(y);
nz=length(z);
Polymer=zeros(3,max(L1,L2),nx*ny*nz);
for np=1:nx*ny*nz
Polymer(1,:,np)=(0:max(L1,L2)-1)+X(np,1);
Polymer(2,:,np)=0+Y(np,1);
Polymer(3,:,np)=0+Z(np,1);
end
Polymer1=Polymer(:,1:L1,1:NP1);
Polymer2=Polymer(:,1:L2,1:NP2);
Polymer1=Polymer1*Rescale;
Polymer2=Polymer2*Rescale;
NM=L1*NP1+L2*NP2;
Monomer=zeros(3,NM);
NB=(L1-1)*NP1+(L2-1)*NP2;
Bond=zeros(2,NB);
Atype=zeros(1,NM);
nm=0;
nb=0;
for np=1:NP1
for l=1:L1
nm=nm+1;
Monomer(1,nm)=Polymer1(1,l,np);
Monomer(2,nm)=Polymer1(2,l,np);
Monomer(3,nm)=Polymer1(3,l,np);
Atype(1,nm)=1;
if l~=L1
nb=nb+1;
Bond(1,nb)=nm;
Bond(2,nb)=nm+1;
end
end
end
for np=1:NP2
for l=1:L2
nm=nm+1;
Monomer(1,nm)=Polymer2(1,l,np);
Monomer(2,nm)=Polymer2(2,l,np);
Monomer(3,nm)=Polymer2(3,l,np);
Atype(1,nm)=2;
if l~=L2
nb=nb+1;
Bond(1,nb)=nm;
Bond(2,nb)=nm+1;
end
end
end
save([Folder 'L1_' num2str(L1) '_L2_' num2str(L2) ...
'_N1_' num2str(NP1) '_N2_' num2str(NP2) '.mat'],'Monomer','Bond','Atype','BoxSize');
end
end
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