include 'COMMON.IOUNITS'
include 'COMMON.HEADER'
include 'COMMON.SBRIDGE'
- include 'COMMON.DISTFIT'
+ include 'COMMON.FRAG'
include 'COMMON.MD'
#ifdef FIVEDIAG
include 'COMMON.LAGRANGE.5diag'
#endif
character*50 tytul
integer iunit
- character*1 chainid(10) /'A','B','C','D','E','F','G','H','I','J'/
+ character*1 chainid(52) /'A','B','C','D','E','F','G','H','I','J',
+ & 'K','L','M','N','O','P','Q','R','S','T','U','V','W','X','Y','Z',
+ & 'a','b','c','d','e','f','g','h','i','j','k','l','m','n','o','p',
+ & 'q','r','s','t','u','v','w','x','y','z'/
integer ica(maxres)
integer i,j,k,iti,itj,itk,itl,iatom,ichain,ires
double precision etot
do i=1,nss
if (dyn_ss) then
write(iunit,'(a6,i4,1x,a3,i7,4x,a3,i7)')
- & 'SSBOND',i,'CYS',idssb(i)-nnt+1,
- & 'CYS',jdssb(i)-nnt+1
+ & 'SSBOND',i,'CYS',iss(idssb(i))-nnt+1,
+ & 'CYS',iss(jdssb(i))-nnt+1
else
write(iunit,'(a6,i4,1x,a3,i7,4x,a3,i7)')
& 'SSBOND',i,'CYS',ihpb(i)-nnt+1-nres,
iti=itype(i)
if ((iti.eq.ntyp1).and.((itype(i+1)).eq.ntyp1)) then
ichain=ichain+1
+ if (ichain.gt.52) ichain=1
ires=0
write (iunit,'(a)') 'TER'
- else
+ else if (iti.ne.ntyp1) then
ires=ires+1
iatom=iatom+1
ica(i)=iatom
endif
do i=1,nss
if (dyn_ss) then
- write (iunit,30) ica(idssb(i))+1,ica(jdssb(i))+1
+ write (iunit,30) ica(iss(idssb(i)))+1,ica(iss(jdssb(i)))+1
else
write (iunit,30) ica(ihpb(i)-nres)+1,ica(jhpb(i)-nres)+1
endif
include 'COMMON.TORSION'
integer i,iti
write (iout,'(/a)') 'Geometry of the virtual chain.'
- write (iout,'(7a)') ' Res ',' d',' Theta',
+ write (iout,'(7a)') ' Res ',' d',' Theta',
& ' Phi',' Dsc',' Alpha',' Omega'
do i=1,nres
iti=itype(i)
- write (iout,'(a3,i4,6f10.3)') restyp(iti),i,vbld(i),
+ write (iout,'(a3,i5,6f10.3)') restyp(iti),i,vbld(i),
& rad2deg*theta(i),rad2deg*phi(i),vbld(nres+i),rad2deg*alph(i),
& rad2deg*omeg(i)
enddo
include 'COMMON.IOUNITS'
include 'COMMON.HEADER'
include 'COMMON.SBRIDGE'
- include 'COMMON.DISTFIT'
+ include 'COMMON.FRAG'
include 'COMMON.MD'
include 'COMMON.QRESTR'
integer i,j,k
#else
parameter (me=0)
#endif
+ include 'COMMON.CONTROL'
include 'COMMON.CHAIN'
include 'COMMON.INTERACT'
include 'COMMON.NAMES'
include 'COMMON.IOUNITS'
include 'COMMON.HEADER'
include 'COMMON.SBRIDGE'
- include 'COMMON.DISTFIT'
+ include 'COMMON.FRAG'
include 'COMMON.MD'
include 'COMMON.QRESTR'
double precision time
call xdrfint_(ixdrf, nss, iret)
do j=1,nss
if (dyn_ss) then
- call xdrfint_(ixdrf, idssb(j)+nres, iret)
- call xdrfint_(ixdrf, jdssb(j)+nres, iret)
+ if (modecalc.eq.14) then
+ call xdrfint_(ixdrf, idssb(j), iret)
+ call xdrfint_(ixdrf, jdssb(j), iret)
+ else
+ call xdrfint_(ixdrf, iss(idssb(j))+nres, iret)
+ call xdrfint_(ixdrf, iss(jdssb(j))+nres, iret)
+ endif
else
call xdrfint_(ixdrf, ihpb(j), iret)
call xdrfint_(ixdrf, jhpb(j), iret)
call xdrfint(ixdrf, nss, iret)
do j=1,nss
if (dyn_ss) then
- call xdrfint(ixdrf, idssb(j)+nres, iret)
- call xdrfint(ixdrf, jdssb(j)+nres, iret)
+ if (modecalc.eq.14) then
+ call xdrfint(ixdrf, idssb(j), iret)
+ call xdrfint(ixdrf, jdssb(j), iret)
+ else
+ call xdrfint(ixdrf, iss(idssb(j))+nres, iret)
+ call xdrfint(ixdrf, iss(jdssb(j))+nres, iret)
+ endif
else
call xdrfint(ixdrf, ihpb(j), iret)
call xdrfint(ixdrf, jhpb(j), iret)
include 'COMMON.IOUNITS'
include 'COMMON.HEADER'
include 'COMMON.SBRIDGE'
- include 'COMMON.DISTFIT'
+ include 'COMMON.FRAG'
include 'COMMON.MD'
include 'COMMON.QRESTR'
include 'COMMON.REMD'
if(itime.eq.0) then
write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
& ",31a12)"
- write (istat,format) "#","",
+ write (istat,format) "#"," ",
& (ename(print_order(i)),i=1,nprint_ene)
endif
write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,