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multi1.m
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multi1.m
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clear classes;
reload = 1;
nhl = 1;
plotCorrelations = 0;
includeKEmods = 1;
includeENmods = 1;
useDeltaCharges = 1;
debugModel = 0;
handFit = 0;
doFit = 1;
plotResults = 0;
useStart = 0;
%pstart = [7.2274 9.0707 -22.1916 -14.9135 4.2480 6.6412 22.2263 14.5396 1.2623 5.9730 -2.8560 -2.5580 1.2478 3.4480 2.0505 2.4942 0 0];
%methane and ethane fits
pstart = [0.517818 8.1441 2.13829 6.56335 0.464458 9.73133 -10.4231 ...
7.37763 -0.0349262 7.59848 1.07518 1.11226 0.209319 4.52014 ...
-0.594433 1.94629 0.683698 0.890883];
envs = 0:20; % environments to include in fit
geomsH2 = []; %2:7;
geomsCH4 = 1:7;% 1:3;
geomsEthane =1:7;% [];
plotNumber = [];
if (reload)
load('h2/h2Dat.mat');
LLh2 = LL;
HLh2 = HL;
load('ch4/ch4Dat.mat');
LLch4 = LL;
HLch4 = HL;
load('ethane4/ethaneDat.mat');
LLeth = LL;
HLeth = HL;
LL = cell(0,0);
HL = cell(0,0);
ic = 0;
for i = geomsCH4
ic = ic+1;
plotNumber(1,ic) = 801;
for j = 1:size(LLch4,2)
LL{ic,j} = LLch4{i,j};
end
for j = 1:size(HLch4,2)
HL{ic,j} = HLch4{i,j};
end
end
for i = geomsH2
ic = ic+1;
plotNumber(1,ic) = 800;
for j = 1:size(LLh2,2)
LL{ic,j} = LLh2{i,j};
end
for j = 1:size(HLh2,2)
HL{ic,j} = HLh2{i,j};
end
end
for i = geomsEthane
ic = ic+1;
plotNumber(1,ic) = 802;
for j = 1:size(LLeth,2)
LL{ic,j} = LLeth{i,j};
end
for j = 1:size(HLeth,2)
HL{ic,j} = HLeth{i,j};
end
end
params = 1:ic;
end
% build models
if (doFit || handFit || debugModel)
disp('building models');
m = cell(1,size(params,2));
for ipar = params
m{ipar} = Model3(LL{ipar,1},LL{ipar,2},LL{ipar,3});
end
if (includeKEmods)
mixKEdiagH = Mixer([0 0],2,'KEdiagH');
mixKEdiagC = Mixer([0 0],2,'KEdiagC');
mixKEdiagCp = Mixer([0 0],2,'KEdiagCp');
mixKEbondHH = Mixer(0,1,'KEbondHH');
mixKEbondCH = Mixer([0 0],3,'KEbondCH');
mixKEbondCHp = Mixer([0 0],3,'KEbondCHp');
mixKEbondCC = Mixer([0 0],3,'KEbondCC');
for ipar = params
m{ipar}.addKEmodDiag(1,1,mixKEdiagH);
m{ipar}.addKEmodDiag(6,1,mixKEdiagC);
m{ipar}.addKEmodDiag(6,2,mixKEdiagCp);
m{ipar}.addKEmodBonded(1,1,1,1,mixKEbondHH);
m{ipar}.addKEmodBonded(1,6,1,1,mixKEbondCH);
m{ipar}.addKEmodBonded(1,6,1,2,mixKEbondCHp);
m{ipar}.addKEmodBonded(6,6,[1 2],[1 2],mixKEbondCC);
end
end
if (includeENmods)
mixENdiagH = Mixer([0 0],2,'ENdiagH');
mixENdiagC = Mixer([0 0],2,'ENdiagC');
mixENdiagCp = Mixer([0 0],2,'ENdiagCp');
mixENbondHH = Mixer(0,1,'ENbondHH');
mixENbondCH = Mixer([0 0],3,'ENbondCH');
mixENbondCHp = Mixer([0 0],3,'ENbondCHp');
mixENbondCC = Mixer([0 0],3,'ENbondCC');
for ipar = params
m{ipar}.addENmodDiag(1,1,mixENdiagH);
m{ipar}.addENmodDiag(6,1,mixENdiagC);
m{ipar}.addENmodDiag(6,2,mixENdiagCp);
m{ipar}.addENmodBonded(1,1,1,1,mixENbondHH);
m{ipar}.addENmodBonded(1,6,1,1,mixENbondCH);
m{ipar}.addENmodBonded(1,6,1,2,mixENbondCHp);
m{ipar}.addENmodBonded(6,6,[1 2],[1 2],mixENbondCC);
end
end
if (useDeltaCharges)
for ipar = params
for ienv = 1:m{ipar}.nenv
m{ipar}.charges(:,ienv+1) = m{ipar}.charges(:,ienv+1) - m{ipar}.charges(:,1);
end
m{ipar}.charges(:,1) = m{ipar}.charges(:,1) - m{ipar}.charges(:,1);
end
end
end
if (debugModel)
input junk;
f1 = Fitme;
for ipar = params
f1.addFrag(m{ipar},HL{ipar,nhl});
end
f1.includeKE = includeKEmods;
f1.includeEN = includeENmods * ones(1,6);
f1.setEnvs(envs);
npar = f1.npar;
p = zeros(1,npar);
grad = zeros(1,npar);
y0 = f1.err(p);
eps = 1.0e-3;
for i=1:npar
p1 = p;
p1(i) = p1(i) + eps;
y1 = f1.err(p1);
grad(i) = norm(y1-y0)/eps;
%m{1}.printMixers;
end
end
if (handFit)
ic = 0;
for ipar = params
ll = LL{ipar,1};
hl = HL{ipar,nhl};
t1 = ll.EKE;
rr = (ic+1):(ic+size(t1,2));
lke(rr) = t1;
hke(rr) = hl.EKE;
ic = ic + size(t1,2);
end
while 1
p(1) = input('KE diag const H ');
p(2) = input('KE diag charge H ');
p(3) = input('KE diag const C ');
p(4) = input('KE diag charge C ');
p(5) = input('KE bond const HH ');
p(6) = input('KE bond const CC ');
%p(4) = input('EN diag const ');
%p(5) = input('EN diag charge ');
%p(6) = input('EN bond const ');
ic = 0;
for ipar = params
disp(['starting calc on ipar ',num2str(ipar)]);
m{ipar}.setPars(p);
m{ipar}.solveHF;
t1 = m{ipar}.EKE;
mke(ic+1:ic+size(t1,2)) = t1;
ic = ic + size(t1,2);
end
figure(100);
hold off;
plot(lke,hke,'r.');
hold on;
plot(lke,lke,'k.');
plot(lke,mke,'b.');
%figure(200);
%plot(mke,hke,'g.');
end
end
if (doFit)
disp('Starting to do parameter fitting');
f1 = Fitme;
for ipar = params
f1.addFrag(m{ipar},HL{ipar,nhl},plotNumber(ipar));
end
f1.includeKE = includeKEmods;
f1.includeEN = includeENmods * ones(1,6);
f1.setEnvs(envs);
nfitpar = f1.npar;
start = zeros(1,nfitpar);
if (useStart)
start = pstart;
end
% code from using matlabs optimization toolbox
limits = [4 10 4 10 4 10 4 4 4 10 4 10 4 10 4 4 4 4];
options = optimset('DiffMinChange',1.0e-5);
pt = lsqnonlin(@f1.err, start,-limits,limits,options);
% options = LMFnlsq;
% options.Display =1;
% options.FunTol = 1.0e-6;
% options.XTol = 1.0e-5;
% [pfit, Ssq, CNT, Res, XY] = LMFnlsq(@f1.err,start',options);
end
%%
if (plotResults)
disp('Starting to do plots');
if (doFit)
pt = pfit;
else
pt = pstart;
end
ic = 0;
for ipar = params
ll = LL{ipar,1};
hl = HL{ipar,nhl};
t1 = ll.EKE;
rr = (ic+1):(ic+size(t1,2));
lke(rr) = t1;
hke(rr) = hl.EKE;
le1(rr) = ll.Een(1);
he1(rr) = hl.Een(1);
disp(['starting calc on ipar ',num2str(ipar)]);
m{ipar}.setPars(pt);
m{ipar}.solveHF;
mke(rr) = m{ipar}.EKE;
me1(rr) = m{ipar}.Een(1);
ic = ic + size(t1,2);
end
figure(100);
hold off;
plot(lke,hke,'r.');
hold on;
plot(lke,lke,'k.');
plot(lke,mke,'b.');
title('ke')
figure(200);
plot(mke,hke,'g.');
title('ke')
figure(101);
hold off;
plot(le1,he1,'r.');
hold on;
plot(le1,le1,'k.');
plot(le1,me1,'b.');
title('EN')
figure(201);
plot(me1,he1,'g.');
title('EN')
% all plots on one screen
figure(500);
subplot(2,2,1);
hold off;
plot(lke,hke,'r.');
hold on;
plot(lke,lke,'k.');
plot(lke,mke,'b.');
title('ke')
subplot(2,2,2);
hold off;
plot(mke,hke,'g.');
title('ke')
subplot(2,2,3);
hold off;
plot(le1,he1,'r.');
hold on;
plot(le1,le1,'k.');
plot(le1,me1,'b.');
title('EN')
subplot(2,2,4);
hold off;
plot(me1,he1,'g.');
title('EN')
end