NEWCORR5D working with 15k, work and iwork in random_vel might need testing

[unres4.git] / source / unres / compare.F90

diff --git a/source/unres/compare.F90 b/source/unres/compare.F90
index 1199b65..2f47cf6 100644 (file)
--- 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)
@@ -4549,11 +4549,13 @@
       if(.not.allocated(bfrag)) allocate(bfrag(4,nres/3)) !(4,maxres/3)
       if(.not.allocated(hfrag)) allocate(hfrag(2,nres/3)) !(2,maxres/3)
 !      COMMON /WAGI/
+#ifndef FIVEDIAG
       if(.not.allocated(w)) allocate(w(maxres22),d0(maxres22)) !(maxres22)
 !      COMMON /POCHODNE/
 !el      allocate(DRDG(maxres22,maxres22)) !(MAXRES22,MAXRES)
       if (.not.allocated(DDD)) allocate(DDD(maxres22)) !(maxres22)
       if (.not.allocated(H)) allocate(H(nres,nres)) !(MAXRES,MAXRES)
+#endif
       if (.not.allocated(XX)) allocate(XX(nres)) !(MAXRES)
 !      COMMON /frozen/
       if (.not.allocated(mask)) allocate(mask(nres)) !(maxres)