Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM

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

diff --git a/source/unres/io_config.f90 b/source/unres/io_config.f90
index b3492fe..87ddf94 100644 (file)
--- a/source/unres/io_config.f90
+++ b/source/unres/io_config.f90
@@ -2858,7 +2858,7 @@
       use control_data
       use compare_data
       use MPI_data
-      use control, only: rescode,sugarcode
+!      use control, only: rescode,sugarcode
 !      implicit real*8 (a-h,o-z)
 !      include 'DIMENSIONS'
 !      include 'COMMON.LOCAL'
@@ -2924,7 +2924,7 @@
       if(.not. allocated(istype)) allocate(istype(maxres))
       do i=1,100000
         read (ipdbin,'(a80)',end=10) card
-!       write (iout,'(a)') card
+       write (iout,'(a)') card
         if (card(:5).eq.'HELIX') then
           nhfrag=nhfrag+1
           lsecondary=.true.
@@ -3387,10 +3387,10 @@
       if (lprn) then
       write (iout,'(/a)') &
         "Cartesian coordinates of the reference structure"
-      write (iout,'(a,3(3x,a5),5x,3(3x,a5))') &
+      write (iout,'(a,16x,3(3x,a5),5x,3(3x,a5))') &
        "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
       do ires=1,nres
-        write (iout,'(5(a3,1x),i3,3f8.3,5x,3f8.3)') &
+        write (iout,'(5(a3,1x),i5,3f8.3,5x,3f8.3)') &
           (restyp(itype(ires,j),j),j=1,5),ires,(c(j,ires),j=1,3),&
           (c(j,ires+nres),j=1,3)
       enddo
@@ -3401,7 +3401,7 @@
        write (iout,'(a)') &
          "Backbone and SC coordinates as read from the PDB"
        do ires=1,nres
-        write (iout,'(2i3,2x,a,3f8.3,5x,3f8.3)') &
+        write (iout,'(i5,i3,2x,a,3f8.3,5x,3f8.3)') &
           ires,itype(ires,1),restyp(itype(ires,1),1),(c(j,ires),j=1,3),&
           (c(j,nres+ires),j=1,3)
        enddo
@@ -3468,10 +3468,10 @@
       if (lprn) then
       write (iout,'(/a)') &
         "Cartesian coordinates of the reference structure after sorting"
-      write (iout,'(a,3(3x,a5),5x,3(3x,a5))') &
+      write (iout,'(a,16x,3(3x,a5),5x,3(3x,a5))') &
        "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
       do ires=1,nres
-        write (iout,'(5(a3,1x),i3,3f8.3,5x,3f8.3)') &
+        write (iout,'(5(a3,1x),i5,3f8.3,5x,3f8.3)') &
           (restyp(itype(ires,j),j),j=1,5),ires,(c(j,ires),j=1,3),&
           (c(j,ires+nres),j=1,3)
       enddo
@@ -3559,7 +3559,7 @@
         write (iout,*) "symetr", symetr
       do i=1,nres
       lll=lll+1
-!c      write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
+!      write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
       if (i.gt.1) then
       if ((itype(i-1,1).eq.ntyp1).and.(i.gt.2)) then
       chain_length=lll-1
@@ -3588,7 +3588,7 @@
 !       write (iout,*) "spraw lancuchy",chain_length,symetr
 !       do i=1,4
 !         do kkk=1,chain_length
-!           write (iout,*) itype(kkk),(chain_rep(j,kkk,i), j=1,3)
+!           write (iout,*) itype(kkk,1),(chain_rep(j,kkk,i), j=1,3)
 !         enddo
 !        enddo
 ! enddiagnostic
@@ -3611,7 +3611,7 @@
         cou=0
         do kkk=1,symetr
          icha=tabperm(i,kkk)
-!         write (iout,*) i,icha
+         write (iout,*) i,icha
          do lll=1,chain_length
           cou=cou+1
            if (cou.le.nres) then
@@ -3619,7 +3619,7 @@
             kupa=mod(lll,chain_length)
             iprzes=(kkk-1)*chain_length+lll
             if (kupa.eq.0) kupa=chain_length
-!            write (iout,*) "kupa", kupa
+            write (iout,*) "kupa", kupa
             cref(j,iprzes,i)=chain_rep(j,kupa,icha)
             cref(j,iprzes+nres,i)=chain_rep(j,kupa+nres,icha)
           enddo
@@ -3638,11 +3638,11 @@
       cref(3,i,kkk),cref(1,nres+i,kkk),&
       cref(2,nres+i,kkk),cref(3,nres+i,kkk)
       enddo
-  100 format (//'              alpha-carbon coordinates       ',&
+  100 format (//'                alpha-carbon coordinates       ',&
                 '     centroid coordinates'/ &
                 '       ', 6X,'X',11X,'Y',11X,'Z', &
                                 10X,'X',11X,'Y',11X,'Z')
-  110 format (a,'(',i3,')',6f12.5)
+  110 format (a,'(',i5,')',6f12.5)
      
       enddo
 !c enddiag
@@ -4091,6 +4091,10 @@
       large = index(controlcard,"LARGE").gt.0
       print_compon = index(controlcard,"PRINT_COMPON").gt.0
       rattle = index(controlcard,"RATTLE").gt.0
+      preminim=(index(controlcard,'PREMINIM').gt.0)
+      write (iout,*) "PREMINIM ",preminim
+      dccart=(index(controlcard,'CART').gt.0)
+      if (preminim) call read_minim
 !  if performing umbrella sampling, fragments constrained are read from the fragment file 
       nset=0
       if(usampl) then