include 'COMMON.CHAIN'
include 'COMMON.INTERACT'
include 'COMMON.SBRIDGE'
+ include 'COMMON.DISTFIT'
real*4 coord(3,2*maxres)
real*4 prec,time,potE,uconst,t_bath,qfrag(100)
real*8 etot
external rescode
logical iblnk
external iblnk
+ double precision cm(3)
ifreq=1
is=1
if (itype(nres).eq.21) nct = nres-1
print *,"nnt",nnt," nct",nct
print *,"file",arg
+ do i=nnt,nct
+ if (itype(i).ne.20) then
+ itel(i)=1
+ else
+ itel(i)=2
+ endif
+ enddo
call xdrfopen(ixdrf,arg, "r", iret)
if (iret.eq.0) stop
- print *,"iret",iret
- print *,"is",is," ie",ie
+c print *,"iret",iret
+c print *,"is",is," ie",ie
kk = 0
do while(is.eq.0 .or. kk.lt.ie)
call xdrffloat(ixdrf, time, iret)
- print *,"time",time," iret",iret
+c print *,"time",time," iret",iret
if(iret.eq.0) exit
kk = kk + 1
call xdrffloat(ixdrf, potE, iret)
call xdrffloat(ixdrf, uconst, iret)
- print *,"potE",potE," uconst",uconst
+c print *,"potE",potE," uconst",uconst
#ifdef NEWUNRES
call xdrffloat(ixdrf, uconst_back, iret)
+c print *,"uconst_back",uconst_back
#endif
- print *,"uconst_back",uconst_back
call xdrffloat(ixdrf, t_bath, iret)
- print *,"t_bath",t_bath
+c print *,"t_bath",t_bath
call xdrfint(ixdrf, nss, iret)
do j=1,nss
call xdrfint(ixdrf, ihpb(j), iret)
call xdrfint(ixdrf, jhpb(j), iret)
enddo
- print *,"nss",nss
+c print *,"nss",nss
+c print *," ",(ihpb(j),"-",jhpb(j),j=1,nss)
call xdrfint(ixdrf, nfrag, iret)
do i=1,nfrag
call xdrffloat(ixdrf, qfrag(i), iret)
enddo
- print *,"nfrag",nfrag
+c print *,"nfrag",nfrag
prec=10000.0
isize=0
c(j,i+nres)=coord(j,ii+nres)
enddo
enddo
+c Calculate the CM
+ do j=1,3
+ cm(j)=0.0d0
+ do i=1,nres
+ cm(j)=cm(j)+c(j,i)
+ enddo
+ cm(j)=cm(j)/nres
+ enddo
+ do i=1,nres
+ do j=1,3
+ c(j,i)=c(j,i)-cm(j)
+ c(j,i+nres)=c(j,i+nres)-cm(j)
+ enddo
+ enddo
etot=potE
write (tytul,'(a,i6)') "Structure",kk
+#ifdef SECONDARY
+ call secondary2(.false.)
+#endif
call pdbout(etot,tytul,9)
endif
enddo