Merge branch 'devel' into AFM

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

diff --git a/source/wham/src-NEWSC-NEWCORR/int_from_cart.f b/source/wham/src-NEWSC-NEWCORR/int_from_cart.f
new file mode 100644 (file)
index 0000000..c0cd6e7
--- /dev/null
+++ b/source/wham/src-NEWSC-NEWCORR/int_from_cart.f
@@ -0,0 +1,66 @@
+      subroutine int_from_cart1(lprn)
+      implicit none
+      include 'DIMENSIONS'
+      include 'DIMENSIONS.ZSCOPT'
+      include 'COMMON.IOUNITS'
+      include 'COMMON.VAR'
+      include 'COMMON.CHAIN'
+      include 'COMMON.GEO'
+      include 'COMMON.INTERACT'
+      include 'COMMON.LOCAL'
+      include 'COMMON.NAMES'
+      integer i,j
+      double precision dist,alpha,beta,dnorm1,dnorm2,be
+      logical lprn 
+      if (lprn) write (iout,'(/a)') 'Recalculated internal coordinates'
+      vbld(nres+1)=0.0d0
+      vbld(2*nres)=0.0d0
+      vbld_inv(nres+1)=0.0d0
+      vbld_inv(2*nres)=0.0d0
+      do i=2,nres
+        dnorm1=dist(i-1,i)
+        dnorm2=dist(i,i+1)
+        do j=1,3
+          c(j,maxres2)=0.5D0*(2*c(j,i)+(c(j,i-1)-c(j,i))/dnorm1
+     &     +(c(j,i+1)-c(j,i))/dnorm2)
+        enddo
+        be=0.0D0
+        if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
+        if (i.gt.2) tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres)
+        if (i.gt.2) tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1)
+        if (i.gt.2) tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
+
+        omeg(i)=beta(nres+i,i,maxres2,i+1)
+        theta(i+1)=alpha(i-1,i,i+1)
+        alph(i)=alpha(nres+i,i,maxres2)
+        vbld(i)=dist(i-1,i)
+        vbld_inv(i)=1.0d0/vbld(i)
+        vbld(nres+i)=dist(nres+i,i)
+        if (itype(i).ne.10) then
+          vbld_inv(nres+i)=1.0d0/vbld(nres+i)
+        else
+          vbld_inv(nres+i)=0.0d0
+        endif
+      enddo   
+      do i=1,nres-1
+        do j=1,3
+          dc(j,i)=c(j,i+1)-c(j,i)
+          dc_norm(j,i)=dc(j,i)*vbld_inv(i+1)
+        enddo
+      enddo
+      do i=1,nres
+        do j=1,3
+          dc(j,i+nres)=c(j,i+nres)-c(j,i)
+          dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
+        enddo
+      enddo
+      if (lprn) then
+      do i=2,nres
+       write (iout,1212) restyp(itype(i)),i,vbld(i),
+     &rad2deg*theta(i),rad2deg*phi(i),vbld(nres+i),
+     &rad2deg*alph(i),rad2deg*omeg(i)
+      enddo
+      endif
+ 1212 format (a3,'(',i3,')',2(f15.10,2f10.2))
+      return
+      end