+++ /dev/null
-C
-C------------------------------------------------------------------------------
-C
- double precision function alpha(i1,i2,i3)
-c
-c Calculates the planar angle between atoms (i1), (i2), and (i3).
-c
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.GEO'
- include 'COMMON.CHAIN'
- x12=c(1,i1)-c(1,i2)
- x23=c(1,i3)-c(1,i2)
- y12=c(2,i1)-c(2,i2)
- y23=c(2,i3)-c(2,i2)
- z12=c(3,i1)-c(3,i2)
- z23=c(3,i3)-c(3,i2)
- vnorm=dsqrt(x12*x12+y12*y12+z12*z12)
- wnorm=dsqrt(x23*x23+y23*y23+z23*z23)
- scalar=(x12*x23+y12*y23+z12*z23)/(vnorm*wnorm)
- alpha=arcos(scalar)
- return
- end
-C
-C------------------------------------------------------------------------------
-C
- double precision function beta(i1,i2,i3,i4)
-c
-c Calculates the dihedral angle between atoms (i1), (i2), (i3) and (i4)
-c
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.GEO'
- include 'COMMON.CHAIN'
- x12=c(1,i1)-c(1,i2)
- x23=c(1,i3)-c(1,i2)
- x34=c(1,i4)-c(1,i3)
- y12=c(2,i1)-c(2,i2)
- y23=c(2,i3)-c(2,i2)
- y34=c(2,i4)-c(2,i3)
- z12=c(3,i1)-c(3,i2)
- z23=c(3,i3)-c(3,i2)
- z34=c(3,i4)-c(3,i3)
-cd print '(2i3,3f10.5)',i1,i2,x12,y12,z12
-cd print '(2i3,3f10.5)',i2,i3,x23,y23,z23
-cd print '(2i3,3f10.5)',i3,i4,x34,y34,z34
- wx=-y23*z34+y34*z23
- wy=x23*z34-z23*x34
- wz=-x23*y34+y23*x34
- wnorm=dsqrt(wx*wx+wy*wy+wz*wz)
- vx=y12*z23-z12*y23
- vy=-x12*z23+z12*x23
- vz=x12*y23-y12*x23
- vnorm=dsqrt(vx*vx+vy*vy+vz*vz)
- if (vnorm.gt.1.0D-13 .and. wnorm.gt.1.0D-13) then
- scalar=(vx*wx+vy*wy+vz*wz)/(vnorm*wnorm)
- if (dabs(scalar).gt.1.0D0)
- &scalar=0.99999999999999D0*scalar/dabs(scalar)
- angle=dacos(scalar)
-cd print '(2i4,10f7.3)',i2,i3,vx,vy,vz,wx,wy,wz,vnorm,wnorm,
-cd &scalar,angle
- else
- angle=pi
- endif
-c if (angle.le.0.0D0) angle=pi+angle
- tx=vy*wz-vz*wy
- ty=-vx*wz+vz*wx
- tz=vx*wy-vy*wx
- scalar=tx*x23+ty*y23+tz*z23
- if (scalar.lt.0.0D0) angle=-angle
- beta=angle
- return
- end
-C
-C------------------------------------------------------------------------------
-C
- function dist(i1,i2)
-c
-c Calculates the distance between atoms (i1) and (i2).
-c
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.GEO'
- include 'COMMON.CHAIN'
- x12=c(1,i1)-c(1,i2)
- y12=c(2,i1)-c(2,i2)
- z12=c(3,i1)-c(3,i2)
- dist=dsqrt(x12*x12+y12*y12+z12*z12)
- return
- end
-C