pdbread & boxshift

[unres.git] / source / unres / src-HCD-5D / gen_rand_conf.F

diff --git a/source/unres/src-HCD-5D/gen_rand_conf.F b/source/unres/src-HCD-5D/gen_rand_conf.F
index 8f98ffc..557f435 100644 (file)
--- a/source/unres/src-HCD-5D/gen_rand_conf.F
+++ b/source/unres/src-HCD-5D/gen_rand_conf.F
@@ -1,6 +1,6 @@
       subroutine gen_rand_conf(nstart,*)
 C Generate random conformation or chain cut and regrowth.
-      implicit real*8 (a-h,o-z)
+      implicit none
       include 'DIMENSIONS'
       include 'COMMON.CHAIN'
       include 'COMMON.LOCAL'
@@ -11,6 +11,9 @@ C Generate random conformation or chain cut and regrowth.
       include 'COMMON.GEO'
       include 'COMMON.CONTROL'
       logical overlap,back,fail
+      integer nstart
+      integer i,j,k,it,it1,it2,nit,niter,nsi,maxsi,maxnit
+      double precision gen_theta,gen_phi,dist
 cd    print *,' CG Processor',me,' maxgen=',maxgen
       maxsi=100
 cd    write (iout,*) 'Gen_Rand_conf: nstart=',nstart
@@ -125,12 +128,15 @@ c         print *,'phi(',i,')=',phi(i)
       end
 c-------------------------------------------------------------------------
       logical function overlap(i)
-      implicit real*8 (a-h,o-z)
+      implicit none
       include 'DIMENSIONS'
       include 'COMMON.CHAIN'
       include 'COMMON.INTERACT'
       include 'COMMON.FFIELD'
-      data redfac /0.5D0/
+      double precision redfac /0.5D0/
+      integer i,j,k,iti,itj,iteli,itelj
+      double precision rcomp
+      double precision dist
       overlap=.false.
       iti=iabs(itype(i))
       if (iti.gt.ntyp) return
@@ -798,8 +804,8 @@ c     overlapping residues left, or false otherwise (success)
 
         call chainbuild_extconf
         call overlap_sc_list(ioverlap,ioverlap_last)
-c        write (iout,*) 'Overlaping residues ',ioverlap_last,
-c     &           (ioverlap(j),j=1,ioverlap_last)
+        write (iout,*) 'Overlaping residues ',ioverlap_last,
+     &           (ioverlap(j),j=1,ioverlap_last)
       enddo
 
       if (k.le.1000.and.ioverlap_last.eq.0) then
@@ -839,10 +845,12 @@ c     &           (ioverlap(j),j=1,ioverlap_last)
       integer ioverlap(maxres),ioverlap_last
       data redfac /0.5D0/
 
+c      write (iout,*) "overlap_sc_list"
       ioverlap_last=0
 C Check for SC-SC overlaps and mark residues
 c      print *,'>>overlap_sc nnt=',nnt,' nct=',nct
       ind=0
+c      write(iout,*) "iatsc_s",iatsc_s," iatsc_e",iatsc_e
       do i=iatsc_s,iatsc_e
         itypi=iabs(itype(i))
         itypi1=iabs(itype(i+1))
@@ -877,7 +885,7 @@ c            write (iout,*) "i,j",i,j," itypi,itypj",itypi,itypj
           else 
            rcomp=sigma(itypi,itypj)
           endif
-c         print '(2(a3,2i3),a3,2f10.5)',
+c          write (iout,'(2(a3,2i3),a3,2f10.5)'),
 c     &        ' i=',i,iti,' j=',j,itj,' d=',dist(nres+i,nres+j)
 c     &        ,rcomp
             xj=c(1,nres+j)-xi
@@ -889,17 +897,23 @@ c     &        ,rcomp
             rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
             rij=dsqrt(rrij)
             call sc_angular
+c            write (iout,*) "dxj",dxj," dyj",dyj," dzj",dzj
+c            write (iout,*) "erij",erij
+c            write (iout,*) "om1",om1," om2",om2," om12",om12,
+c     &       " faceps1",faceps1," eps1",eps1
+c            write (iout,*) "sigsq",sigsq
             sigsq=1.0D0/sigsq
             sig=sig0ij*dsqrt(sigsq)
             rij_shift=1.0D0/rij-sig+sig0ij
-
-ct          if ( 1.0/rij .lt. redfac*rcomp .or. 
-ct     &       rij_shift.le.0.0D0 ) then
+c            write (iout,*) "rij_shift",rij_shift
+c          if ( 1.0/rij .lt. redfac*rcomp .or. 
+c     &       rij_shift.le.0.0D0 ) then
+c          write (iout,'(a,i3,a,i3,a,f10.5,a,3f10.5)')
+c     &     'overlap SC-SC: i=',i,' j=',j,
+c     &     ' dist=',dist(nres+i,nres+j),' rcomp=',
+c     &     rcomp,1.0/rij,rij_shift
             if ( rij_shift.le.0.0D0 ) then
-cd           write (iout,'(a,i3,a,i3,a,f10.5,a,3f10.5)')
-cd     &     'overlap SC-SC: i=',i,' j=',j,
-cd     &     ' dist=',dist(nres+i,nres+j),' rcomp=',
-cd     &     rcomp,1.0/rij,rij_shift
+c                    write (iout,*) "overlap",i,j
           ioverlap_last=ioverlap_last+1
           ioverlap(ioverlap_last)=i         
           do k=1,ioverlap_last-1