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

[unres4.git] / source / wham / io_wham.F90

diff --git a/source/wham/io_wham.F90 b/source/wham/io_wham.F90
index 68457dd..fee1e46 100644 (file)
--- a/source/wham/io_wham.F90
+++ b/source/wham/io_wham.F90
@@ -3908,8 +3908,9 @@ allocate(ww(max_eneW))
 !--------------------------------------------------------------------------------
       subroutine pdboutW(ii,temp,efree,etot,entropy,rmsdev)
 
-      use geometry_data, only:nres,c
+      use geometry_data, only:nres,c,boxxsize,boxysize,boxzsize
       use energy_data, only:nss,nnt,nct,ihpb,jhpb,itype,molnum
+      use energy, only:boxshift
 !      implicit real*8 (a-h,o-z)
 !      include 'DIMENSIONS'
 !      include 'DIMENSIONS.ZSCOPT'
@@ -3924,7 +3925,7 @@ allocate(ww(max_eneW))
                       'D','E','F','G','H','I','J','K','L','M','N','O',&
                       'P','Q','R','S','V','W','X','Y','Z'/),shape(chainid))
       integer,dimension(nres) :: ica !(maxres)
-      real(kind=8) :: temp,efree,etot,entropy,rmsdev
+      real(kind=8) :: temp,efree,etot,entropy,rmsdev,xj,yj,zj
       integer :: ii,i,j,iti,ires,iatom,ichain,mnum
       write(ipdb,'("REMARK CONF",i8," TEMPERATURE",f7.1," RMS",0pf7.2)')&
         ii,temp,rmsdev
@@ -3948,9 +3949,17 @@ allocate(ww(max_eneW))
         ires=ires+1
         iatom=iatom+1
         ica(i)=iatom
+        if (mnum.ne.5) then
         write (ipdb,10) iatom,restyp(iti,mnum),chainid(ichain),&
            ires,(c(j,i),j=1,3)
-        if (iti.ne.10) then
+        else
+        xj=boxshift(c(1,i)-c(1,2),boxxsize)
+        yj=boxshift(c(2,i)-c(2,2),boxysize)
+        zj=boxshift(c(3,i)-c(3,2),boxzsize)
+        write (ipdb,10) iatom,restyp(iti,mnum),chainid(ichain),&
+           ires,c(1,2)+xj,c(2,2)+yj,c(3,2)+zj
+        endif
+        if ((iti.ne.10).and.(mnum.ne.5)) then
           iatom=iatom+1
           write (ipdb,20) iatom,restyp(iti,mnum),chainid(ichain),&
             ires,(c(j,nres+i),j=1,3)