character*3 licz
character*8 ucase
external ucase
- logical oneletter, iblnk
+ logical oneletter,iblnk
integer rescode
external rescode
c print *,"ifreq",ifreq," ntraj",ntraj," itraj",itraj
open(9,file=pdbfile)
nnt = 1
- if (itype(1).eq.21) nnt = 2
+ if (itype(1).eq.ntyp1) nnt = 2
nct=nres
- if (itype(nres).eq.21) nct = nres-1
+ if (itype(nres).eq.ntyp1) nct = nres-1
print *,"nnt",nnt," nct",nct
call xdrfopen(ixdrf,arg, "r", iret)
kk = 0
kk = kk + 1
call xdrffloat(ixdrf, potE, iret)
call xdrffloat(ixdrf, uconst, iret)
-#ifdef NEWUNRES
- call xdrffloat(ixdrf, uconst_back, iret)
-#endif
+c#ifdef NEWUNRES
+c call xdrffloat(ixdrf, uconst_back, iret)
+c#endif
call xdrffloat(ixdrf, t_bath, iret)
call xdrfint(ixdrf, nss, iret)
do j=1,nss
call xdrfint(ixdrf, jhpb(j), iret)
enddo
call xdrfint(ixdrf, nfrag, iret)
+ call xdrfint(ixdrf, iset, iret)
do i=1,nfrag
call xdrffloat(ixdrf, qfrag(i), iret)
enddo
prec=10000.0
-
+c print *,'nss=',nss,'nfrag=',nfrag,'iset=',iset
isize=0
call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)
enddo
enddo
etot=potE
- write (tytul,'(a,i6)') "Structure",kk
+ write (tytul,'(a1,i6,a8,f6.1,a6,f10.1)') "#",kk," t_bath ",
+ & t_bath, " time ",time
call pdbout(etot,tytul,9)
endif
enddo