/
plot_interactive.m
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plot_interactive.m
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% run 'initalise' first
% left-click to select a peak position
% use up/down arrows to adjust contour levels
% 'p' to print NOE peak positions to console window
% 'q' to quit
contour(dH2,dC2,hmqc,clev_2d)
set(gca,'xdir','reverse');set(gca,'ydir','reverse')
xlabel('1H chemical shift / ppm')
ylabel('13C chemical shift / ppm')
[gx,gy,but]=ginput(1);
cscale = 1;
peaksx=[]; peaksy=[];
while true
contour(dH2,dC2,hmqc,clev_2d,'color',[.7 .7 .7])
set(gca,'xdir','reverse');set(gca,'ydir','reverse')
xlabel('1H chemical shift / ppm')
ylabel('13C chemical shift / ppm')
ix = closest(dH,gx);
iy = closest(dC,gy);
if p2(ix+1,iy)>p2(ix,iy)
ix = ix+1;
elseif p2(ix-1,iy)>p2(ix,iy)
ix = ix-1;
end
if p2(ix,iy+1)>p2(ix,iy)
iy = iy+1;
elseif p2(ix,iy-1)>p2(ix,iy)
iy = iy-1;
end
p=y(ix,iy,:,:);
p=reshape(p,[ftsize(3) ftsize(4)]);
clev = clev_4d * cscale;
hold on
contour(dHnoe,dCnoe,p',clev,'r')
contour(dHnoe,dCnoe,p',-clev,'m')
plot(dH(ix),dC(iy),'kx')
noe = p;
noe(noe<clev(1)) = 0;
[peaksx, peaksy] = find(imregionalmax(noe)==1);
%plot(dHnoe(peaksx),dCnoe(peaksy),'kd','markerfacecolor','g')
for n=1:length(peaksx)
x=dHnoe(peaksx(n));
yy=dCnoe(peaksy(n));
x0=dH(ix); y0=dC(iy);
if abs(x0-x)>0.01
if abs(y0-yy)>0.05
plot([x0 x],[y0 yy],'k--');
end
end
end
hold off
set(gca,'xdir','reverse');set(gca,'ydir','reverse')
xlabel('1H chemical shift / ppm')
ylabel('13C chemical shift / ppm')
% get next input
[gx2,gy2,but]=ginput(1);
% LMB = 1, up = 30, down = 31, q = 113
if but==30
cscale = cscale * 1.3;
elseif but==31
cscale = cscale / 1.3;
elseif but==1
% pick another peak position
% zoom in and re-pick
xl = xlim; yl = ylim; % store old plot limits
xlim([gx2-.1 gx2+.1])
ylim([gy2-1 gy2+1])
drawnow nocallbacks
but = 0;
while(but ~= 1)
% wait for left click
[gx2, gy2, but] = ginput(1);
end
% restore old plot limits
xlim(xl); ylim(yl);
cscale = 1; % reset contour scale
gx=gx2;
gy=gy2;
elseif but==113 % q
break
elseif but==112 % p - fit peaks
label = input('Please enter a peak label: ','s');
for n=1:length(peaksx)
intensity = y(ix,iy,peaksx(n),peaksy(n));
fprintf('%s\t%.2f\t%.2f\t%.2f\t%.2f\t%.3e\n',label,dH(ix),dC(iy),dHnoe(peaksx(n)),dCnoe(peaksy(n)),intensity)
end
end
end