X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fgeometry.F90;h=866f5e26877e9f941f2679fe4766488e90ce5ba2;hb=refs%2Fheads%2FUCGM;hp=787f2a08d0348ff48745b6f008a3543aa3b014f7;hpb=0f5304c0d44e3ec4d6538de7d274c4b1a1930049;p=unres4.git

diff --git a/source/unres/geometry.F90 b/source/unres/geometry.F90
index 787f2a0..866f5e2 100644
--- a/source/unres/geometry.F90
+++ b/source/unres/geometry.F90
@@ -83,7 +83,7 @@
       nres2=2*nres
 ! Set lprn=.true. for debugging
       lprn = .false.
-      print *,"I ENTER CHAINBUILD"
+!      print *,"I ENTER CHAINBUILD"
 !
 ! Define the origin and orientation of the coordinate system and locate the
 ! first three CA's and SC(2).
@@ -128,7 +128,7 @@
         write (iout,1212) restyp(itype(i,1),1),i,dist(i-1,i),&
         alfai,be,dist(nres+i,i),rad2deg*alpha(nres+i,i,nres2+2),be1
       enddo   
- 1212 format (a3,'(',i3,')',2(f10.5,2f10.2))
+ 1212 format (a3,'(',i6,')',2(f10.5,2f10.2))
 
       endif
 
@@ -535,7 +535,7 @@
        rad2deg*alph(i),rad2deg*omeg(i)
       enddo
       endif
- 1212 format (a3,'(',i3,')',2(f15.10,2f10.2))
+ 1212 format (a3,'(',i6,')',2(f15.10,2f10.2))
 #ifdef TIMING
       time_intfcart=time_intfcart+MPI_Wtime()-time01
 #endif
@@ -2964,7 +2964,7 @@
       character(len=3) :: seq,res
 !      character*5 atom
       character(len=80) :: card
-      real(kind=8),dimension(3,20) :: sccor
+      real(kind=8),dimension(3,40) :: sccor
       integer :: i,j,iti !el  rescode,
       logical :: lside,lprn
       real(kind=8) :: di,cosfac,sinfac
@@ -3183,7 +3183,7 @@
 !      include 'DIMENSIONS'
 !      include 'COMMON.CHAIN'
       integer :: i,j,ires,nscat
-      real(kind=8),dimension(3,20) :: sccor
+      real(kind=8),dimension(3,40) :: sccor
       real(kind=8) :: sccmj
 !        print *,"I am in sccenter",ires,nscat
       do j=1,3
@@ -3732,7 +3732,7 @@
                 '     centroid coordinates'/ &
                 '       ', 6X,'X',11X,'Y',11X,'Z',&
                                 10X,'X',11X,'Y',11X,'Z')
-  110 format (a,'(',i3,')',6f12.5)
+  110 format (a,'(',i6,')',6f12.5)
       return
       end subroutine cartprint
 !-----------------------------------------------------------------------------
@@ -3772,11 +3772,16 @@
 !      common /rotmat/
       allocate(t(3,3,nres),r(3,3,nres))
       allocate(prod(3,3,nres),rt(3,3,nres)) !(3,3,maxres)
+      print *,"before permutations",maxperm,maxsym
+ 
 !      common /refstruct/
       if(.not.allocated(cref)) allocate(cref(3,nres2+2,maxperm)) !(3,maxres2+2,maxperm)
+      print *,"cref"
 !elwrite(iout,*) "jestem w alloc geo 2"
-      allocate(crefjlee(3,nres2+2)) !(3,maxres2+2)
+!      allocate(crefjlee(3,nres2+2)) !(3,maxres2+2)
+        if (.not.allocated(crefjlee)) allocate (crefjlee(3,nres2+2))
       if(.not.allocated(chain_rep)) allocate(chain_rep(3,nres2+2,maxsym)) !(3,maxres2+2,maxsym)
+      print *,"chain_rep"
       if(.not.allocated(tabperm)) allocate(tabperm(maxperm,maxsym)) !(maxperm,maxsym)
 !      common /from_zscore/ in module.compare
 !----------------------
@@ -3829,8 +3834,8 @@
       integer :: chain_end,ireturnval,idum,mnumi1
       real*8 :: difference,xi,boxsize,x,xtemp,box2shift
       real(kind=8),dimension(3) :: boxx
-      real(kind=8),dimension(3,100) :: xorg
-      integer,dimension(100) :: posdummy
+      real(kind=8),dimension(3,10000) :: xorg
+      integer,dimension(10000) :: posdummy
 
 !C change suggested by Ana - end
         j=1