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boxshift &readpdb
[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
3e662cc
..
557f435
100644
(file)
--- a/
source/unres/src-HCD-5D/gen_rand_conf.F
+++ b/
source/unres/src-HCD-5D/gen_rand_conf.F
@@
-845,11
+845,12
@@
c overlapping residues left, or false otherwise (success)
integer ioverlap(maxres),ioverlap_last
data redfac /0.5D0/
integer ioverlap(maxres),ioverlap_last
data redfac /0.5D0/
- write (iout,*) "overlap_sc_list"
+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
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))
do i=iatsc_s,iatsc_e
itypi=iabs(itype(i))
itypi1=iabs(itype(i+1))
@@
-884,7
+885,7
@@
c write (iout,*) "i,j",i,j," itypi,itypj",itypi,itypj
else
rcomp=sigma(itypi,itypj)
endif
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
c & ' i=',i,iti,' j=',j,itj,' d=',dist(nres+i,nres+j)
c & ,rcomp
xj=c(1,nres+j)-xi
@@
-896,17
+897,23
@@
c & ,rcomp
rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
rij=dsqrt(rrij)
call sc_angular
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
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,'(a,i3,a,i3,a,f10.5,a,3f10.5)')
+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
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
+c write (iout,*) "overlap",i,j
ioverlap_last=ioverlap_last+1
ioverlap(ioverlap_last)=i
do k=1,ioverlap_last-1
ioverlap_last=ioverlap_last+1
ioverlap(ioverlap_last)=i
do k=1,ioverlap_last-1