C Build the virtual polypeptide chain. Side-chain centroids are moveable.
C As of 2/17/95.
C
- implicit real*8 (a-h,o-z)
+ implicit none
include 'DIMENSIONS'
include 'COMMON.CHAIN'
include 'COMMON.LOCAL'
C Build the virtual polypeptide chain. Side-chain centroids are moveable.
C As of 2/17/95.
C
- implicit real*8 (a-h,o-z)
+ implicit none
include 'DIMENSIONS'
include 'COMMON.CHAIN'
include 'COMMON.LOCAL'
include 'COMMON.IOUNITS'
include 'COMMON.NAMES'
include 'COMMON.INTERACT'
+ integer i,j
double precision e1(3),e2(3),e3(3)
+ double precision be,be1,alfai
+ double precision xp,yp,zp,cost2,sint2,cosomegi,sinomegi
+ double precision dist,alpha,beta
logical lprn,perbox,fail
lprn=.false.
C Define the origin and orientation of the coordinate system and locate
C the first three atoms.
C
- implicit real*8 (a-h,o-z)
+ implicit none
+ integer i,j
+ double precision cost,sint
include 'DIMENSIONS'
include 'COMMON.CHAIN'
include 'COMMON.LOCAL'
C
C Locate CA(i) and SC(i-1)
C
- implicit real*8 (a-h,o-z)
+ implicit none
+ integer i,j
+ double precision theti,phii,cost,sint,cosphi,sinphi
include 'DIMENSIONS'
include 'COMMON.CHAIN'
include 'COMMON.LOCAL'
C
C Locate the side-chain centroid i, 1 < i < NRES. Put in C(*,NRES+i).
C
- implicit real*8 (a-h,o-z)
+ implicit none
include 'DIMENSIONS'
include 'COMMON.CHAIN'
include 'COMMON.LOCAL'
include 'COMMON.IOUNITS'
include 'COMMON.NAMES'
include 'COMMON.INTERACT'
- dimension xx(3)
+ integer i,j,k
+ double precision xx(3)
+ double precision dsci,dsci_inv,alphi,omegi,cosalphi,sinalphi,
+ & cosomegi,sinomegi,xp,yp,zp,theta2,cost2,sint2,rj
c dsci=dsc(itype(i))
c dsci_inv=dsc_inv(itype(i))
#ifndef LANG0
include 'COMMON.LANGEVIN'
#else
+#ifdef FIVEDIAG
+ include 'COMMON.LANGEVIN.lang0.5diag'
+#else
include 'COMMON.LANGEVIN.lang0'
#endif
+#endif
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.GEO'
include 'COMMON.HAIRPIN'
C change suggested by Ana - begin
integer allareout
+ integer i,j
C change suggested by Ana - end
j=1
chain_beg=1