unres_package_Oct_2016 from emilial

[unres4.git] / source / unres / compare.f90

diff --git a/source/unres/compare.f90 b/source/unres/compare.f90
index e876834..05bedc0 100644 (file)
--- a/source/unres/compare.f90
+++ b/source/unres/compare.f90
@@ -5,7 +5,7 @@
       use geometry_data
       use energy_data
       use control_data
-#ifndef WHAM_RUN
+#if .not. defined WHAM_RUN && .not. defined CLUSTER
       use compare_data
       use io_base
       use io_config
@@ -21,7 +21,7 @@
 !
 !-----------------------------------------------------------------------------
       contains
-#ifndef WHAM_RUN
+#if .not. defined WHAM_RUN && .not. defined CLUSTER
 !-----------------------------------------------------------------------------
 ! contact.f
 !-----------------------------------------------------------------------------
@@ -237,7 +237,6 @@
 !        enddo
       enddo
       endif
-!elwrite(iout,*) "nharp=", nharp,"nres/3",nres/3
       return
       end subroutine hairpin
 !-----------------------------------------------------------------------------
@@ -362,7 +361,6 @@
         write (iout,*)
         write (iout,*) 'Electrostatic contacts before pruning: '
         do i=1,ncont
-!elwrite(iout,*) "petla",i
           i1=icont(1,i)
           i2=icont(2,i)
           it1=itype(i1)
@@ -371,7 +369,6 @@
            i,restyp(it1),i1,restyp(it2),i2,econt(i)
         enddo
       endif
-!elwrite(iout,*)"po petli"
 ! For given residues keep only the contacts with the greatest energy.
       i=0
       do while (i.lt.ncont)
@@ -450,7 +447,6 @@
         write (iout,*)
         write (iout,*) 'Electrostatic contacts after pruning: '
         do i=1,ncont
-!elwrite(iout,*) "petla",i
           i1=icont(1,i)
           i2=icont(2,i)
           it1=itype(i1)
@@ -459,7 +455,6 @@
            i,restyp(it1),i1,restyp(it2),i2,econt(i)
         enddo
       endif
-!elwrite(iout,*) "koniec elecont"
       return
       end subroutine elecont
 !-----------------------------------------------------------------------------
@@ -484,10 +479,8 @@
 
 !el      allocate(icont(2,12*nres),isec(nres,4),nsec(nres))
 
-!elwrite(iout,*)"przed chainbuild"
       if(.not.dccart) call chainbuild
       if(.not.allocated(hfrag)) allocate(hfrag(2,nres/3)) !(2,maxres/3)
-!elwrite(iout,*)"po chainbuild"
 !d      call write_pdb(99,'sec structure',0d0)
       ncont=0
       nbfrag=0
@@ -576,7 +569,6 @@
       enddo
 
 ! finding alpha or 310 helix
-!elwrite(iout,*) "findings helix"
       nhelix=0
       do i=1,ncont
         i1=icont(1,i)
@@ -611,21 +603,15 @@
             if (p1.lt.10.or.p1.gt.80.or.p2.lt.10.or.p2.gt.80) &
                                     not_done=.false.
 !d          
-!el write (iout,*) i1,j1,not_done,p1,p2
           enddo
           j1=j1+1
           if (j1-ii1.gt.5) then
             nhelix=nhelix+1
 !d            
-!elwrite (iout,*)'helix',nhelix,ii1,j1
 
             nhfrag=nhfrag+1
-!elwrite(iout,*) nhfrag
             hfrag(1,nhfrag)=ii1
-!elwrite (iout,*)'helix',nhelix,ii1,j1,hfrag(1,nhfrag)
-!elwrite (iout,*)'helix',nhelix,ii1,j1
             hfrag(2,nhfrag)=j1
-!elwrite (iout,*)'helix',nhelix,ii1,j1
 
             do ij=ii1,j1
              nsec(ij)=-1
@@ -645,7 +631,6 @@
           endif
         endif
       enddo
-!elwrite(iout,*) "po find helix"
       if (nhelix.gt.0.and.lprint) then
         write(12,'(a26,$)') "DefPropRes 'helix' 'helix1"
         do i=2,nhelix
@@ -830,6 +815,7 @@
 !     &             obr,non_conv)
 !        rms=dsqrt(rms)
         call rmsd(rms)
+!elte(iout,*) "rms_nacc before contact"
         call contact(.false.,ncont,icont,co)
         frac=contact_fract(ncont,ncont_ref,icont,icont_ref)
         frac_nn=contact_fract_nn(ncont,ncont_ref,icont,icont_ref)
@@ -1012,6 +998,7 @@
 !-----------------------------------------------------------------------------
       subroutine test
 
+!el      use minim
       use geometry, only:pinorm
       use random, only:ran_number,iran_num
 !      implicit real*8 (a-h,o-z)
@@ -1131,6 +1118,7 @@
 !el#ifdef MPI
       subroutine test_n16
       
+!el      use minim
 !      implicit real*8 (a-h,o-z)
 !      include 'DIMENSIONS'
       include 'mpif.h'
@@ -1326,6 +1314,7 @@
       subroutine test11
 
       use geometry, only:dist
+!el      use minim
 !      implicit real*8 (a-h,o-z)
 !      include 'DIMENSIONS'
       include 'mpif.h'
@@ -2032,6 +2021,7 @@
       subroutine test3
 
       use geometry, only:dist
+!el      use minim
 !      implicit real*8 (a-h,o-z)
 !      include 'DIMENSIONS'
       include 'mpif.h'
@@ -2220,6 +2210,7 @@
 !-----------------------------------------------------------------------------
       subroutine test__
 
+!el      use minim
 !      implicit real*8 (a-h,o-z)
 !      include 'DIMENSIONS'
       include 'mpif.h'
@@ -2679,6 +2670,7 @@
       subroutine contact_cp2(var,var2,iff,ieval,in_pdb)
 
       use geometry, only:dist
+!el      use minim
 !      implicit real*8 (a-h,o-z)
 !      include 'DIMENSIONS'
       include 'mpif.h'
@@ -2833,6 +2825,7 @@
       subroutine contact_cp(var,var2,iff,ieval,in_pdb)
 
       use geometry, only:dist
+!el      use minim
 !      implicit real*8 (a-h,o-z)
 !      include 'DIMENSIONS'
 !      include 'COMMON.SBRIDGE'
@@ -3003,6 +2996,11 @@
       end subroutine contact_cp
 !-----------------------------------------------------------------------------
       subroutine contact_cp_min(var,ieval,in_pdb,linia,debug)
+
+!el      use minim
+!
+!    input : theta,phi,alph,omeg,in_pdb,linia,debug
+!    output : var,ieval
 !
 !      implicit real*8 (a-h,o-z)
 !      include 'DIMENSIONS'
@@ -3282,6 +3280,7 @@
       subroutine softreg
 
       use geometry, only:dist
+!el      use minim
 !      implicit real*8 (a-h,o-z)
 !      include 'DIMENSIONS'
       include 'mpif.h'
@@ -3540,6 +3539,7 @@
       subroutine beta_slide(i1,i2,i3,i4,i5,ieval,ij)
 
       use geometry, only:dist
+!el      use minim
 !      implicit real*8 (a-h,o-z)
 !      include 'DIMENSIONS'
       include 'mpif.h'
@@ -3704,6 +3704,7 @@
 !-----------------------------------------------------------------------------
       subroutine beta_zip(i1,i2,ieval,ij)
 
+!el      use minim
 !      implicit real*8 (a-h,o-z)
 !      include 'DIMENSIONS'
       include 'mpif.h'
@@ -4151,6 +4152,7 @@
       subroutine sc_conf
 
 ! Sample (hopefully) optimal SC orientations given backcone conformation.
+!el      use comm_srutu
       use random, only:iran_num
 !      implicit real*8 (a-h,o-z)
 !      include 'DIMENSIONS'