Merge branch 'lipid' of mmka.chem.univ.gda.pl:unres into lipid

[unres.git] / source / wham / src-NEWSC / intcor.f

diff --git a/source/wham/src-NEWSC/intcor.f b/source/wham/src-NEWSC/intcor.f
new file mode 100755 (executable)
index 0000000..04cbbbc
--- /dev/null
+++ b/source/wham/src-NEWSC/intcor.f
@@ -0,0 +1,94 @@
+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 'DIMENSIONS.ZSCOPT'
+      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 'DIMENSIONS.ZSCOPT'
+      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
+      double precision 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 'DIMENSIONS.ZSCOPT'
+      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