corrected (?) RodrigToR
This commit is contained in:
Philip Eisenlohr
parent
9007fbc73c
commit
121723ffa5
|
|
@ -1213,18 +1213,25 @@ end subroutine
|
|||
real(pReal) s,c
|
||||
integer(pInt) i
|
||||
|
||||
forall (i=1:3) axisNrm(i) = axis(i)/sqrt(dot_product(axis,axis))
|
||||
forall (i=1:3) axisNrm(i) = axis(i)/dsqrt(math_mul3x3(axis,axis))
|
||||
s = sin(omega)
|
||||
c = cos(omega)
|
||||
math_RodrigtoR(1,1) = (1.0_pReal - axisNrm(1)**2)*c + axisNrm(1)**2
|
||||
math_RodrigtoR(1,2) = axisNrm(1)*axisNrm(2)*(1.0_pReal - c) + axisNrm(3)*s
|
||||
math_RodrigtoR(1,3) = axisNrm(1)*axisNrm(3)*(1.0_pReal - c) - axisNrm(2)*s
|
||||
math_RodrigtoR(2,1) = axisNrm(1)*axisNrm(2)*(1.0_pReal - c) - axisNrm(3)*s
|
||||
math_RodrigtoR(2,2) = (1.0_pReal - axisNrm(2)**2)*c + axisNrm(2)**2
|
||||
math_RodrigtoR(2,3) = axisNrm(2)*axisNrm(3)*(1.0_pReal - c) + axisNrm(1)*s
|
||||
math_RodrigtoR(3,1) = axisNrm(1)*axisNrm(3)*(1.0_pReal - c) + axisNrm(2)*s
|
||||
math_RodrigtoR(3,2) = axisNrm(2)*axisNrm(3)*(1.0_pReal - c) - axisNrm(1)*s
|
||||
math_RodrigtoR(3,3) = (1.0_pReal - axisNrm(3)**2)*c + axisNrm(3)**2
|
||||
c1 = 1.0_pReal - c
|
||||
|
||||
! formula taken from http://mathworld.wolfram.com/RodriguesRotationFormula.html
|
||||
|
||||
math_RodrigtoR(1,1) = c + c1*axisNrm(1)**2
|
||||
math_RodrigtoR(1,2) = -s*axisNrm(3) + c1*axisNrm(1)*axisNrm(2)
|
||||
math_RodrigtoR(1,3) = s*axisNrm(2) + c1*axisNrm(1)*axisNrm(3)
|
||||
|
||||
math_RodrigtoR(2,1) = s*axisNrm(3) + c1*axisNrm(2)*axisNrm(1)
|
||||
math_RodrigtoR(2,2) = c + c1*axisNrm(2)**2
|
||||
math_RodrigtoR(2,3) = -s*axisNrm(1) + c1*axisNrm(2)*axisNrm(3)
|
||||
|
||||
math_RodrigtoR(3,1) = -s*axisNrm(2) + c1*axisNrm(3)*axisNrm(1)
|
||||
math_RodrigtoR(3,2) = s*axisNrm(1) + c1*axisNrm(3)*axisNrm(2)
|
||||
math_RodrigtoR(3,3) = c + c1*axisNrm(3)**2
|
||||
|
||||
return
|
||||
|
||||
END FUNCTION
|
||||
|
|
@ -1274,10 +1281,7 @@ end subroutine
|
|||
real(pReal), dimension(3,3) :: r
|
||||
real(pReal) math_disorient, tr
|
||||
|
||||
!!$OMP CRITICAL (evilmatmul)
|
||||
|
||||
r = math_mul33x33(math_EulerToR(EulerB),transpose(math_EulerToR(EulerA)))
|
||||
!!$OMP END CRITICAL (evilmatmul)
|
||||
|
||||
tr = (r(1,1)+r(2,2)+r(3,3)-1.0_pReal)*0.4999999_pReal
|
||||
math_disorient = abs(0.5_pReal*pi-asin(tr))
|
||||
|
|
@ -1339,10 +1343,7 @@ endif
|
|||
if (rnd(5) <= exp(-1.0_pReal*(math_disorient(origin,disturb)/scatter)**2)) exit
|
||||
enddo
|
||||
|
||||
!!$OMP CRITICAL (evilmatmul)
|
||||
|
||||
math_sampleGaussOri = math_RtoEuler(math_mul33x33(math_EulerToR(disturb),math_EulerToR(center)))
|
||||
!!$OMP END CRITICAL (evilmatmul)
|
||||
|
||||
return
|
||||
|
||||
|
|
@ -1417,10 +1418,7 @@ endif
|
|||
pRot = math_RodrigtoR(axis,angle)
|
||||
|
||||
! ---# apply the three rotations #---
|
||||
!!$OMP CRITICAL (evilmatmul)
|
||||
|
||||
math_sampleFiberOri = math_RtoEuler(math_mul33x33(pRot,math_mul33x33(fRot,oRot)))
|
||||
!!$OMP END CRITICAL (evilmatmul)
|
||||
|
||||
return
|
||||
|
||||
|
|
@ -1428,15 +1426,10 @@ math_sampleFiberOri = math_RtoEuler(math_mul33x33(pRot,math_mul33x33(fRot,oRot))
|
|||
|
||||
|
||||
|
||||
|
||||
!********************************************************************
|
||||
|
||||
! symmetric Euler angles for given symmetry string
|
||||
|
||||
! 'triclinic' or '', 'monoclinic', 'orthotropic'
|
||||
|
||||
!********************************************************************
|
||||
|
||||
PURE FUNCTION math_symmetricEulers(sym,Euler)
|
||||
|
||||
use prec, only: pReal, pInt
|
||||
|
|
@ -1496,14 +1489,7 @@ math_sampleFiberOri = math_RtoEuler(math_mul33x33(pRot,math_mul33x33(fRot,oRot))
|
|||
CALL math_spectral1(CE,EW1,EW2,EW3,EB1,EB2,EB3)
|
||||
U=DSQRT(EW1)*EB1+DSQRT(EW2)*EB2+DSQRT(EW3)*EB3
|
||||
call math_invert3x3(U,UI,det,error)
|
||||
if (.not. error) then
|
||||
|
||||
!!$OMP CRITICAL (evilmatmul)
|
||||
|
||||
R = math_mul33x33(fe,ui)
|
||||
!!$OMP END CRITICAL (evilmatmul)
|
||||
|
||||
endif
|
||||
if (.not. error) R = math_mul33x33(fe,ui)
|
||||
|
||||
return
|
||||
|
||||
|
|
@ -1561,10 +1547,7 @@ math_sampleFiberOri = math_RtoEuler(math_mul33x33(pRot,math_mul33x33(fRot,oRot))
|
|||
D3=1.0_pReal/(EW3-EW1)/(EW3-EW2)
|
||||
M1=M-EW1*math_I3
|
||||
M2=M-EW2*math_I3
|
||||
!!$OMP CRITICAL (evilmatmul)
|
||||
|
||||
EB3=math_mul33x33(M1,M2)*D3
|
||||
!!$OMP END CRITICAL (evilmatmul)
|
||||
|
||||
EB1=math_I3-EB3
|
||||
! both EB2 and EW2 are set to zero so that they do not
|
||||
|
|
@ -1575,11 +1558,7 @@ math_sampleFiberOri = math_RtoEuler(math_mul33x33(pRot,math_mul33x33(fRot,oRot))
|
|||
D1=1.0_pReal/(EW1-EW2)/(EW1-EW3)
|
||||
M2=M-math_I3*EW2
|
||||
M3=M-math_I3*EW3
|
||||
!!$OMP CRITICAL (evilmatmul)
|
||||
|
||||
EB1=math_mul33x33(M2,M3)*D1
|
||||
!!$OMP END CRITICAL (evilmatmul)
|
||||
|
||||
EB2=math_I3-EB1
|
||||
! both EB3 and EW3 are set to zero so that they do not
|
||||
! contribute to U in PDECOMPOSITION
|
||||
|
|
@ -1589,11 +1568,7 @@ math_sampleFiberOri = math_RtoEuler(math_mul33x33(pRot,math_mul33x33(fRot,oRot))
|
|||
D2=1.0_pReal/(EW2-EW1)/(EW2-EW3)
|
||||
M1=M-math_I3*EW1
|
||||
M3=M-math_I3*EW3
|
||||
!!$OMP CRITICAL (evilmatmul)
|
||||
|
||||
EB2=math_mul33x33(M1,M3)*D2
|
||||
!!$OMP END CRITICAL (evilmatmul)
|
||||
|
||||
EB1=math_I3-EB2
|
||||
! both EB3 and EW3 are set to zero so that they do not
|
||||
! contribute to U in PDECOMPOSITION
|
||||
|
|
@ -1606,12 +1581,9 @@ math_sampleFiberOri = math_RtoEuler(math_mul33x33(pRot,math_mul33x33(fRot,oRot))
|
|||
M1=M-EW1*math_I3
|
||||
M2=M-EW2*math_I3
|
||||
M3=M-EW3*math_I3
|
||||
!!$OMP CRITICAL (evilmatmul)
|
||||
|
||||
EB1=math_mul33x33(M2,M3)*D1
|
||||
EB2=math_mul33x33(M1,M3)*D2
|
||||
EB3=math_mul33x33(M1,M2)*D3
|
||||
!!$OMP END CRITICAL (evilmatmul)
|
||||
|
||||
END IF
|
||||
END IF
|
||||
|
|
@ -1865,19 +1837,14 @@ math_sampleFiberOri = math_RtoEuler(math_mul33x33(pRot,math_mul33x33(fRot,oRot))
|
|||
else
|
||||
ndim_save = value(1)
|
||||
end if
|
||||
|
||||
else if ( name(1:1) == 'S' .or. name(1:1) == 's' ) then
|
||||
|
||||
seed = value(1)
|
||||
|
||||
end if
|
||||
!
|
||||
! Get
|
||||
!
|
||||
else if ( action(1:1) == 'G' .or. action(1:1) == 'g' ) then
|
||||
|
||||
if ( name(1:1) == 'B' .or. name(1:1) == 'b' ) then
|
||||
|
||||
if ( ndim /= ndim_save ) then
|
||||
deallocate ( base )
|
||||
ndim_save = ndim
|
||||
|
|
@ -1886,27 +1853,19 @@ math_sampleFiberOri = math_RtoEuler(math_mul33x33(pRot,math_mul33x33(fRot,oRot))
|
|||
base(i) = prime(i)
|
||||
end do
|
||||
end if
|
||||
|
||||
value(1:ndim_save) = base(1:ndim_save)
|
||||
|
||||
else if ( name(1:1) == 'N' .or. name(1:1) == 'n' ) then
|
||||
|
||||
value(1) = ndim_save
|
||||
|
||||
else if ( name(1:1) == 'S' .or. name(1:1) == 's' ) then
|
||||
|
||||
value(1) = seed
|
||||
|
||||
end if
|
||||
!
|
||||
! Increment
|
||||
!
|
||||
else if ( action(1:1) == 'I' .or. action(1:1) == 'i' ) then
|
||||
|
||||
if ( name(1:1) == 'S' .or. name(1:1) == 's' ) then
|
||||
seed = seed + value(1)
|
||||
end if
|
||||
|
||||
end if
|
||||
|
||||
return
|
||||
|
|
@ -2078,7 +2037,6 @@ math_sampleFiberOri = math_RtoEuler(math_mul33x33(pRot,math_mul33x33(fRot,oRot))
|
|||
|
||||
if ( any ( base(1:ndim) <= 1 ) ) then
|
||||
!$OMP CRITICAL (write2out)
|
||||
|
||||
write ( *, '(a)' ) ' '
|
||||
write ( *, '(a)' ) 'I_TO_HALTON - Fatal error!'
|
||||
write ( *, '(a)' ) ' An input base BASE is <= 1!'
|
||||
|
|
@ -2087,7 +2045,6 @@ math_sampleFiberOri = math_RtoEuler(math_mul33x33(pRot,math_mul33x33(fRot,oRot))
|
|||
end do
|
||||
call flush(6)
|
||||
!$OMP END CRITICAL (write2out)
|
||||
|
||||
stop
|
||||
end if
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue