X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fio_base.F90;h=f6058d7f3b5df2295afe767858ffb1150027fa7c;hb=08b96e38d3e1534b82b14c0a8c7948e490c6cebb;hp=1d7c0376354c4519aa6d7b9a2e60ec2a3515151a;hpb=91b9f78d94b96277537615722323ebe03cc0a014;p=unres4.git

diff --git a/source/unres/io_base.F90 b/source/unres/io_base.F90
index 1d7c037..f6058d7 100644
--- a/source/unres/io_base.F90
+++ b/source/unres/io_base.F90
@@ -155,9 +155,9 @@
 !-----------------------------------------------------------------------------
       subroutine read_x(kanal,*)
 
-     use geometry_data
-     use energy_data
-     use geometry, only:int_from_cart1
+      use geometry_data
+      use energy_data
+      use geometry, only:int_from_cart1
 !      implicit real*8 (a-h,o-z)
 !      include 'DIMENSIONS'
 !      include 'COMMON.GEO'
@@ -1018,7 +1018,6 @@
 
       use geometry_data, only: c,nres,boxxsize,boxysize,boxzsize
       use energy_data
-!      use energy, only: to_box
 !     use control
       use compare_data
       use MD_data
@@ -1142,7 +1141,7 @@
       ires=0 
       write(iout,*) "TUTUT"
       do i=nnt,nct 
-        write(iout,*), "coord",c(1,i),c(2,i),c(3,i)
+!        write(iout,*), "coord",c(1,i),c(2,i),c(3,i)
         iti=itype(i,molnum(i))
         print *,i,molnum(i)
         if (molnum(i+1).eq.0) then
@@ -1183,7 +1182,20 @@
 !        if (zi.lt.0.0d0) zi=zi+boxzsize
         write (iunit,60) iatom,restyp(iti,molnum(i)),chainid(ichain),&
            ires,xi,yi,zi,vtot(i)
-        else 
+        elseif (molnum(i).eq.5) then
+        xi=c(1,i)
+        yi=c(2,i)
+        zi=c(3,i)
+        xi=dmod(xi,boxxsize)
+        if (xi.lt.0.0d0) xi=xi+boxxsize
+        yi=dmod(yi,boxysize)
+        if (yi.lt.0.0d0) yi=yi+boxysize
+        zi=dmod(zi,boxzsize)
+        if (zi.lt.0.0d0) zi=zi+boxzsize
+        write (iunit,60) iatom,restyp(iti,molnum(i)),chainid(ichain),&
+           ires,xi,yi,zi,vtot(i)
+        else
+ 
         write (iunit,60) iatom,restyp(iti,molnum(i)),chainid(ichain),&
            ires,(c(j,i),j=1,3),vtot(i)
         endif
@@ -1204,6 +1216,7 @@
       enddo
       write (iunit,'(a)') 'TER'
       do i=nnt,nct-1
+        if (molnum(i).eq.5) cycle
         if (itype(i,1).eq.ntyp1) cycle
         if ((itype(i,1).eq.10 .and. itype(i+1,1).ne.ntyp1).or.(molnum(i).eq.5)) then
           write (iunit,30) ica(i),ica(i+1)
@@ -1560,7 +1573,6 @@
 !-----------------------------------------------------------------------------
       integer function rescode(iseq,nam,itype,molecule)
 
-!      use io_base, only: ucase
 !      implicit real*8 (a-h,o-z)
 !      include 'DIMENSIONS'
 !      include 'COMMON.NAMES'