mod_ploting

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cassiec

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May 14, 2012, 8:55:28 AM5/14/12
to qcmethod
Dear:
Who would like to make Line-by-line explanations of the code in the
mod_ploting :
If (.not.VitekPlot) return
c
c compute vectors between near neighbors.
c
write(logic,*) 'ZONE T="Slip Vectors"'
do 200 i=1,natoms-1
x1=atomref(1,i)
y1=atomref(2,i)
do 205 j=i+1,natoms
x2=atomref(1,j)
y2=atomref(2,j)
dis=(x2-x1)**2+(y2-y1)**2
test=dis/short
c
c is it a n.n. ?
c
if (test.gt.1.02_dp) go to 205
c
c plot a point midway between the deformed atom positions,
c as well as: s.v (component of slip along slip direction),
c m.v (component of opening perp to slip direction),
c v(3)(screw component of slip)
c
xmid=(atomdef(1,i)+atomdef(1,j))/2.0_dp
ymid=(atomdef(2,i)+atomdef(2,j))/2.0_dp
do idum=1,3
v(idum)=atomdef(idum,i)-atomref(idum,i)
& -(atomdef(idum,j)-atomref(idum,j))
enddo
del1=abs(v(1)*s(1)+v(2)*s(2))
del2=abs(v(1)*m(1)+v(2)*m(2))
del3=abs(v(3))
do idum=1,5
del1=min(del1,abs(idum*burg(1)-del1))
del2=min(del2,abs(idum*burg(2)-del2))
del3=min(del3,abs(idum*burg(3)-del3))
enddo

thank you!
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