X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fcompare.F90;h=cbbb35d56c8ea4ea1492a50ff562e49a9d990153;hb=4367d241fbb2bc284580092d2d177b7c79ac3a42;hp=b65e57cb7a73c5ab657bfdb6c02de28a79f4d6db;hpb=df0d15d1ab81e01e177d3d39354e72364b294e1c;p=unres4.git

diff --git a/source/unres/compare.F90 b/source/unres/compare.F90
index b65e57c..cbbb35d 100644
--- a/source/unres/compare.F90
+++ b/source/unres/compare.F90
@@ -46,9 +46,9 @@
       ncont=0
       kkk=3
       do i=nnt+kkk,nct
-        iti=iabs(itype(i))
+        iti=iabs(itype(i,1))
         do j=nnt,i-kkk
-          itj=iabs(itype(j))
+          itj=iabs(itype(j,1))
           if (ipot.ne.4) then
 !           rcomp=sigmaii(iti,itj)+1.0D0
             rcomp=facont*sigmaii(iti,itj)
@@ -70,8 +70,8 @@
         do i=1,ncont
           i1=icont(1,i)
           i2=icont(2,i)
-          it1=itype(i1)
-          it2=itype(i2)
+          it1=itype(i1,1)
+          it2=itype(i2,1)
           write (iout,'(i3,2x,a,i4,2x,a,i4)') &
            i,restyp(it1),i1,restyp(it2),i2 
         enddo
@@ -181,8 +181,8 @@
         do i=1,ncont
           i1=icont(1,i)
           i2=icont(2,i)
-          it1=itype(i1)
-          it2=itype(i2)
+          it1=itype(i1,1)
+          it2=itype(i2,1)
           write (iout,'(i3,2x,a,i4,2x,a,i4)') &
            i,restyp(it1),i1,restyp(it2),i2 
         enddo
@@ -230,10 +230,10 @@
         ii1=iharp(3,i)
         jj1=iharp(4,i)
         write (iout,*)
-        write (iout,'(20(a,i3,1x))') (restyp(itype(k)),k,k=i1,ii1)
-        write (iout,'(20(a,i3,1x))') (restyp(itype(k)),k,k=j1,jj1,-1)
+        write (iout,'(20(a,i3,1x))') (restyp(itype(k,1)),k,k=i1,ii1)
+        write (iout,'(20(a,i3,1x))') (restyp(itype(k,1)),k,k=j1,jj1,-1)
 !        do k=jj1,j1,-1
-!         write (iout,'(a,i3,$)') restyp(itype(k)),k
+!         write (iout,'(a,i3,$)') restyp(itype(k,1)),k
 !        enddo
       enddo
       endif
@@ -301,7 +301,7 @@
       ees=0.0
       evdw=0.0
       do 1 i=nnt,nct-2
-        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) goto 1
+        if (itype(i,1).eq.ntyp1 .or. itype(i+1,1).eq.ntyp1) goto 1
         xi=c(1,i)
         yi=c(2,i)
         zi=c(3,i)
@@ -312,7 +312,7 @@
         ymedi=yi+0.5*dyi
         zmedi=zi+0.5*dzi
         do 4 j=i+2,nct-1
-          if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) goto 4
+          if (itype(j,1).eq.ntyp1 .or. itype(j+1,1).eq.ntyp1) goto 4
           iteli=itel(i)
           itelj=itel(j)
           if (j.eq.i+2 .and. itelj.eq.2) iteli=2
@@ -363,8 +363,8 @@
         do i=1,ncont
           i1=icont(1,i)
           i2=icont(2,i)
-          it1=itype(i1)
-          it2=itype(i2)
+          it1=itype(i1,1)
+          it2=itype(i2,1)
           write (iout,'(i3,2x,a,i4,2x,a,i4,f10.5)') &
            i,restyp(it1),i1,restyp(it2),i2,econt(i)
         enddo
@@ -449,8 +449,8 @@
         do i=1,ncont
           i1=icont(1,i)
           i2=icont(2,i)
-          it1=itype(i1)
-          it2=itype(i2)
+          it1=itype(i1,1)
+          it2=itype(i2,1)
           write (iout,'(i3,2x,a,i4,2x,a,i4,f10.5)') &
            i,restyp(it1),i1,restyp(it2),i2,econt(i)
         enddo
@@ -479,7 +479,7 @@
 
 !el      allocate(icont(2,12*nres),isec(nres,4),nsec(nres))
 
-      if(.not.dccart) call chainbuild
+      if(.not.dccart) call chainbuild_cart
       if(.not.allocated(hfrag)) allocate(hfrag(2,nres/3)) !(2,maxres/3)
 !d      call write_pdb(99,'sec structure',0d0)
       ncont=0
@@ -861,7 +861,7 @@
       do kkk=1,nperm
 !      do i=nz_start,nz_end
 !        iatom=iatom+1
-!        iti=itype(i)
+!        iti=itype(i,1)
 !        do k=1,3
 !         ccopy(k,iatom)=c(k,i+nstart_seq-nstart_sup)
 !         crefcopy(k,iatom,kkk)=cref(k,i,kkk)
@@ -879,7 +879,7 @@
       iatom=0
       do i=nz_start,nz_end
         iatom=iatom+1
-        iti=itype(i)
+        iti=itype(i,1)
         do k=1,3
          ccopy(k,iatom)=c(k,i+nstart_seq-nstart_sup)
          crefcopy(k,iatom)=cref(k,i,kkk)
@@ -959,7 +959,7 @@
       iatom=0
       do i=nz_start,nz_end
         iatom=iatom+1
-        iti=itype(i)
+        iti=itype(i,1)
         do k=1,3
          ccopy(k,iatom)=c(k,i)
          crefcopy(k,iatom)=crefjlee(k,i)
@@ -2363,7 +2363,7 @@
       real(kind=8),dimension(3) :: xpi,xpj
       integer :: i,k,j,i1,j1,nbeta,nstrand,ii1,jj1,ij,iii1,jjj1,&
             nhelix
-      call chainbuild
+      call chainbuild_cart
 !d      call write_pdb(99,'sec structure',0d0)
       ncont=0
       nbfrag=0
@@ -3935,20 +3935,20 @@
             c(j,i)=cart_base(j,i+ist,ii)
 !           cref(j,i)=c(j,i)
           enddo
-!d        write (iout,'(a,i4,3f10.5)') restyp(itype(i)),i,(c(j,i),j=1,3)
+!d        write (iout,'(a,i4,3f10.5)') restyp(itype(i,1)),i,(c(j,i),j=1,3)
         enddo
 !d      call fitsq(rms,c(1,nnt),cref(1,nnt),nct-nnt+1,przes,obr,
 !d             non_conv) 
 !d      write (iout,'(a,f10.5)') 
 !d   &  'Initial RMS deviation from reference structure:',rms
-        if (itype(nres).eq.ntyp1) then
+        if (itype(nres,1).eq.ntyp1) then
           do j=1,3
             dcj=c(j,nres-2)-c(j,nres-3)
             c(j,nres)=c(j,nres-1)+dcj
             c(j,2*nres)=c(j,nres)
           enddo
         endif
-        if (itype(1).eq.ntyp1) then
+        if (itype(1,1).eq.ntyp1) then
           do j=1,3
             dcj=c(j,4)-c(j,3)
             c(j,1)=c(j,2)-dcj
@@ -4178,9 +4178,9 @@
       link_end0=link_end
       link_end=min0(link_end,nss)
       do i=nnt,nct
-        if (itype(i).ne.10) then
-!d        print *,'i=',i,' itype=',itype(i),' theta=',theta(i+1)  
-          call gen_side(itype(i),theta(i+1),alph(i),omeg(i),fail)
+        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)
         endif
       enddo
       call chainbuild
@@ -4191,11 +4191,11 @@
         glycine=.true.
         do while(glycine) 
           ind_sc=iran_num(nnt,nct)
-          glycine=(itype(ind_sc).eq.10)
+          glycine=(itype(ind_sc,1).eq.10)
         enddo
         alph0=alph(ind_sc)
         omeg0=omeg(ind_sc)
-        call gen_side(itype(ind_sc),theta(ind_sc+1),alph(ind_sc),&
+        call gen_side(itype(ind_sc,1),theta(ind_sc+1),alph(ind_sc),&
              omeg(ind_sc),fail)
         call chainbuild
         call etotal(energia)