X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fcompare.F90;h=058b20177cfa781fbfd0bae1bdd709905b86349f;hb=3d3780d89d2885ee8700324ef832ef07ee35c45b;hp=eb8ea68199b93de9bd96e31e7afdf21b6bfc6165;hpb=a280f55746ca567cfd02f1184da61a28fbe9ebc7;p=unres4.git

diff --git a/source/unres/compare.F90 b/source/unres/compare.F90
index eb8ea68..058b201 100644
--- a/source/unres/compare.F90
+++ b/source/unres/compare.F90
@@ -37,7 +37,7 @@
 !      include 'COMMON.NAMES'
       real(kind=8) :: facont=1.569D0  ! facont = (2/(1-sqrt(1-1/4)))**(1/6)
       integer :: ncont
-      integer,dimension(2,12*nres) :: icont!(2,12*nres)	!(2,maxcont)	(maxcont=12*maxres)
+      integer,dimension(2,100*nres) :: icont!(2,100*nres)	!(2,maxcont)	(maxcont=12*maxres)
       logical :: lprint
 !el local variables
       real(kind=8) :: co,rcomp
@@ -101,7 +101,7 @@
 !      include 'DIMENSIONS'
 !      include 'COMMON.IOUNITS'
       integer :: ncont,ncont_ref
-      integer,dimension(2,12*nres) :: icont,icont_ref	!(2,12*nres) (2,maxcont)	(maxcont=12*maxres)
+      integer,dimension(2,100*nres) :: icont,icont_ref	!(2,100*nres) (2,maxcont)	(maxcont=12*maxres)
 !el local variables
       integer :: i,j,nmatch
       nmatch=0
@@ -128,7 +128,7 @@
 !      include 'DIMENSIONS'
 !      include 'COMMON.IOUNITS'
       integer :: ncont,ncont_ref
-      integer,dimension(2,12*nres) :: icont,icont_ref	!(2,12*nres) (2,maxcont)	(maxcont=12*maxres)
+      integer,dimension(2,100*nres) :: icont,icont_ref	!(2,100*nres) (2,maxcont)	(maxcont=12*maxres)
 !el local variables
       integer :: i,j,nmatch
       nmatch=0
@@ -160,14 +160,14 @@
 !      include 'COMMON.FFIELD'
 !      include 'COMMON.NAMES'
       integer :: ncont
-      integer,dimension(2,12*nres) :: icont	!(2,maxcont)	(maxcont=12*maxres)
+      integer,dimension(2,100*nres) :: icont	!(2,maxcont)	(maxcont=12*maxres)
       integer :: nharp
-      integer,dimension(4,nres/3) :: iharp	!(4,nres/3)(4,maxres/3)
+      integer,dimension(4,nres) :: iharp	!(4,nres/3)(4,maxres/3)
       logical :: lprint,not_done
       real(kind=8) :: rcomp=6.0d0
 !el local variables
       integer :: i,j,kkk,k,i1,i2,it1,it2,j1,ii1,jj1
-!      allocate(icont(2,12*nres))
+!      allocate(icont(2,100*nres))
 
       ncont=0
       kkk=0
@@ -268,8 +268,8 @@
       real(kind=8) :: ael6_i,ael3_i
       real(kind=8),dimension(2,2) :: app_,bpp_,rpp_
       integer :: ncont
-      integer,dimension(2,12*nres) :: icont	!(2,12*nres)(2,maxcont)	(maxcont=12*maxres)
-      real(kind=8),dimension(12*nres) :: econt	!(maxcont)
+      integer,dimension(2,100*nres) :: icont	!(2,100*nres)(2,maxcont)	(maxcont=12*maxres)
+      real(kind=8),dimension(100*nres) :: econt	!(maxcont)
 !el local variables
       integer :: i,j,k,iteli,itelj,i1,i2,it1,it2,ic1,ic2
       real(kind=8) :: elcutoff,elecutoff_14,rri,ees,evdw
@@ -290,7 +290,7 @@
       data elpp_6  /-0.2379d0,-0.2056d0,-0.2056d0,-0.0610d0/
       data elpp_3  / 0.0503d0, 0.0000d0, 0.0000d0, 0.0692d0/
 
-!el      allocate(econt(12*nres))	!(maxcont)
+!el      allocate(econt(100*nres))	!(maxcont)
 
       elcutoff = -0.3d0
       elecutoff_14 = -0.5d0
@@ -482,14 +482,14 @@
 !      include 'COMMON.CONTROL'
       integer :: ncont,i,j,i1,j1,nbeta,nstrand,ii1,jj1,ij,nhelix,&
              iii1,jjj1
-      integer,dimension(2,12*nres) :: icont	!(2,maxcont)	(maxcont=12*maxres)
+      integer,dimension(2,100*nres) :: icont	!(2,maxcont)	(maxcont=12*maxres)
       integer,dimension(nres,0:4) :: isec	!(maxres,4)
       integer,dimension(nres) :: nsec	!(maxres)
       logical :: lprint,not_done	!,freeres
       real(kind=8) :: p1,p2
 !el      external freeres
 
-!el      allocate(icont(2,12*nres),isec(nres,4),nsec(nres))
+!el      allocate(icont(2,100*nres),isec(nres,4),nsec(nres))
 
       if(.not.dccart) call chainbuild_cart
       if(.not.allocated(hfrag)) allocate(hfrag(2,nres/3)) !(2,maxres/3)
@@ -4196,7 +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)  
-          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
@@ -4212,7 +4212,7 @@
         alph0=alph(ind_sc)
         omeg0=omeg(ind_sc)
         call gen_side(itype(ind_sc,1),theta(ind_sc+1),alph(ind_sc),&
-             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))')