22 lines
689 B
Fortran
22 lines
689 B
Fortran
C-----------------------------------------------------------------------
|
|
C To extract real or reciprocal cell parameters from the metric
|
|
C tensor G into ABC and ANG
|
|
C-----------------------------------------------------------------------
|
|
SUBROUTINE PARAMS (G,ABC,ANG)
|
|
DIMENSION G(3,3),ABC(3),ANG(3)
|
|
DEG = 57.2958
|
|
DO 100 I = 1,3
|
|
ABC(I) = SQRT(G(I,I))
|
|
100 CONTINUE
|
|
P = G(2,3)/(ABC(2)*ABC(3))
|
|
Q = SQRT(1.0 - P*P)
|
|
ANG(1) = DEG*ATAN2(Q,P)
|
|
P = G(1,3)/(ABC(1)*ABC(3))
|
|
Q = SQRT(1.0 - P*P)
|
|
ANG(2) = DEG*ATAN2(Q,P)
|
|
P = G(1,2)/(ABC(1)*ABC(2))
|
|
Q = SQRT(1.0 - P*P)
|
|
ANG(3) = DEG*ATAN2(Q,P)
|
|
RETURN
|
|
END
|