X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fcontrol.F90;fp=source%2Funres%2Fcontrol.F90;h=f7cba30494321cad52ae54f8804a5f7c9b0b8ecd;hb=78a85084d48c9566ee9151008694053d3f930739;hp=413fe236160864f2f5c4d7513250aea4c7f6f6e1;hpb=042ae2630c11ba4b5ae3987bd7e66af71369251d;p=unres4.git diff --git a/source/unres/control.F90 b/source/unres/control.F90 index 413fe23..f7cba30 100644 --- a/source/unres/control.F90 +++ b/source/unres/control.F90 @@ -1949,83 +1949,6 @@ return end subroutine setup_var !----------------------------------------------------------------------------- -! rescode.f -!----------------------------------------------------------------------------- - integer function rescode(iseq,nam,itype,molecule) - - use io_base, only: ucase -! implicit real*8 (a-h,o-z) -! include 'DIMENSIONS' -! include 'COMMON.NAMES' -! include 'COMMON.IOUNITS' - character(len=3) :: nam !,ucase - integer :: iseq,itype,i - integer :: molecule - print *,molecule,nam - if (molecule.eq.1) then - if (itype.eq.0) then - - do i=-ntyp1_molec(molecule),ntyp1_molec(molecule) - if (ucase(nam).eq.restyp(i,molecule)) then - rescode=i - return - endif - enddo - - else - - do i=-ntyp1_molec(molecule),ntyp1_molec(molecule) - if (nam(1:1).eq.onelet(i)) then - rescode=i - return - endif - enddo - - endif - else if (molecule.eq.2) then - do i=1,ntyp1_molec(molecule) - print *,nam(1:1),restyp(i,molecule)(1:1) - if (nam(2:2).eq.restyp(i,molecule)(1:1)) then - rescode=i - return - endif - enddo - else if (molecule.eq.3) then - write(iout,*) "SUGAR not yet implemented" - stop - else if (molecule.eq.4) then - write(iout,*) "Explicit LIPID not yet implemented" - stop - else if (molecule.eq.5) then - do i=1,ntyp1_molec(molecule) - print *,i,restyp(i,molecule)(1:2) - if (ucase(nam(1:2)).eq.restyp(i,molecule)(1:2)) then - rescode=i - return - endif - enddo - else - write(iout,*) "molecule not defined" - endif - write (iout,10) iseq,nam - stop - 10 format ('**** Error - residue',i4,' has an unresolved name ',a3) - end function rescode - integer function sugarcode(sugar,ires) - character sugar - integer ires - if (sugar.eq.'D') then - sugarcode=1 - else if (sugar.eq.' ') then - sugarcode=2 - else - write (iout,*) 'UNKNOWN sugar type for residue',ires,' ',sugar - stop - endif - return - end function sugarcode - -!----------------------------------------------------------------------------- ! timing.F !----------------------------------------------------------------------------- ! $Date: 1994/10/05 16:41:52 $