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working gradient for cations
[unres4.git]
/
source
/
unres
/
compare.F90
diff --git
a/source/unres/compare.F90
b/source/unres/compare.F90
index
75a9bce
..
45ed3e5
100644
(file)
--- a/
source/unres/compare.F90
+++ b/
source/unres/compare.F90
@@
-41,14
+41,25
@@
logical :: lprint
!el local variables
real(kind=8) :: co,rcomp
logical :: lprint
!el local variables
real(kind=8) :: co,rcomp
- integer :: kkk,i,j,i1,i2,it1,it2,iti,itj
+ integer :: kkk,i,j,i1,i2,it1,it2,iti,itj,inum,jnum
ncont=0
kkk=3
do i=nnt+kkk,nct
iti=iabs(itype(i,molnum(i)))
ncont=0
kkk=3
do i=nnt+kkk,nct
iti=iabs(itype(i,molnum(i)))
+ if (molnum(i).lt.3) then
+ inum=i+nres
+ else
+ inum=i
+ endif
+
do j=nnt,i-kkk
itj=iabs(itype(j,molnum(i)))
do j=nnt,i-kkk
itj=iabs(itype(j,molnum(i)))
+ if (molnum(j).lt.3) then
+ jnum=j+nres
+ else
+ jnum=j
+ endif
if (ipot.ne.4) then
! rcomp=sigmaii(iti,itj)+1.0D0
rcomp=facont*sigmaii(iti,itj)
if (ipot.ne.4) then
! rcomp=sigmaii(iti,itj)+1.0D0
rcomp=facont*sigmaii(iti,itj)
@@
-58,7
+69,7
@@
endif
! rcomp=6.5D0
! print *,'rcomp=',rcomp,' dist=',dist(nres+i,nres+j)
endif
! rcomp=6.5D0
! print *,'rcomp=',rcomp,' dist=',dist(nres+i,nres+j)
- if (dist(nres+i,nres+j).lt.rcomp) then
+ if (dist(inum,jnum).lt.rcomp) then
ncont=ncont+1
icont(1,ncont)=i
icont(2,ncont)=j
ncont=ncont+1
icont(1,ncont)=i
icont(2,ncont)=j
@@
-4185,7
+4196,7
@@
do i=nnt,nct
if (itype(i,1).ne.10) then
!d print *,'i=',i,' itype=',itype(i,1),' theta=',theta(i+1)
do i=nnt,nct
if (itype(i,1).ne.10) then
!d print *,'i=',i,' itype=',itype(i,1),' theta=',theta(i+1)
- call gen_side(itype(i,1),theta(i+1),alph(i),omeg(i),fail)
+ call gen_side(itype(i,1),theta(i+1),alph(i),omeg(i),fail,1)
endif
enddo
call chainbuild
endif
enddo
call chainbuild
@@
-4201,7
+4212,7
@@
alph0=alph(ind_sc)
omeg0=omeg(ind_sc)
call gen_side(itype(ind_sc,1),theta(ind_sc+1),alph(ind_sc),&
alph0=alph(ind_sc)
omeg0=omeg(ind_sc)
call gen_side(itype(ind_sc,1),theta(ind_sc+1),alph(ind_sc),&
- omeg(ind_sc),fail)
+ omeg(ind_sc),fail,1)
call chainbuild
call etotal(energia)
!d write (iout,'(a,i5,a,i4,2(a,f8.3),2(a,1pe14.5))')
call chainbuild
call etotal(energia)
!d write (iout,'(a,i5,a,i4,2(a,f8.3),2(a,1pe14.5))')