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make cp src-HCD-5D
[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
..
3e662cc
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.
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'
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
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
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)
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'
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
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)
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
enddo
if (k.le.1000.and.ioverlap_last.eq.0) then
@@
-839,6
+845,7
@@
c & (ioverlap(j),j=1,ioverlap_last)
integer ioverlap(maxres),ioverlap_last
data redfac /0.5D0/
integer ioverlap(maxres),ioverlap_last
data redfac /0.5D0/
+ 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
ioverlap_last=0
C Check for SC-SC overlaps and mark residues
c print *,'>>overlap_sc nnt=',nnt,' nct=',nct
@@
-895,11
+902,11
@@
c & ,rcomp
ct if ( 1.0/rij .lt. redfac*rcomp .or.
ct & rij_shift.le.0.0D0 ) then
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 & '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
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
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