!-----------------------------------------------------------------------------
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'
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
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
! 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
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)
!-----------------------------------------------------------------------------
integer function rescode(iseq,nam,itype,molecule)
-! use io_base, only: ucase
! implicit real*8 (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.NAMES'