if (nss.gt.0) then
do i=1,nss
+ if (dyn_ss) then
write(iunit,'(a6,i4,1x,a3,i7,4x,a3,i7)')
- & 'SSBOND',i,'CYS',ihpb(i)-1-nres,
- & 'CYS',jhpb(i)-1-nres
+ & 'SSBOND',i,'CYS',idssb(i)-nnt+1,
+ & 'CYS',jdssb(i)-nnt+1
+ else
+ write(iunit,'(a6,i4,1x,a3,i7,4x,a3,i7)')
+ & 'SSBOND',i,'CYS',ihpb(i)-nnt+1-nres,
+ & 'CYS',jhpb(i)-nnt+1-nres
+ endif
enddo
endif
write (iunit,30) ica(nct),ica(nct)+1
endif
do i=1,nss
-c trzeba uporzdkowac
-c write (iunit,30) ica(ihpb(i))+1,ica(jhpb(i))+1
+ if (dyn_ss) then
+ write (iunit,30) ica(idssb(i))+1,ica(jdssb(i))+1
+ else
+ write (iunit,30) ica(ihpb(i)-nres)+1,ica(jhpb(i)-nres)+1
+ endif
enddo
write (iunit,'(a6)') 'ENDMDL'
10 FORMAT ('ATOM',I7,' CA ',A3,I6,4X,3F8.3,f15.3)
#endif
return
end
+c-----------------------------------------------
+ subroutine read_cx(ixdrf,*)
+c xdrfopen should be called before this subroutine
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include 'mpif.h'
+ include 'COMMON.SETUP'
+#else
+ parameter (me=0)
+#endif
+ include 'COMMON.CHAIN'
+ include 'COMMON.INTERACT'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.HEADER'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.DISTFIT'
+ include 'COMMON.MD'
+ include 'COMMON.LOCAL'
+ double precision time
+ integer iret,itmp
+ real xcoord(3,maxres2+2),prec
+ real r_time,r_potE,r_uconst,r_uconst_back,r_t_bath
+
+
+#ifdef AIX
+c call xdrfopen_(ixdrf,cartname, "r", iret)
+ call xdrffloat_(ixdrf, r_time, iret)
+ if(iret.eq.0) return1
+
+ call xdrffloat_(ixdrf, r_potE), iret)
+ call xdrffloat_(ixdrf, r_uconst), iret)
+ call xdrffloat_(ixdrf, r_uconst_back), iret)
+ call xdrffloat_(ixdrf, r_t_bath), iret)
+ call xdrfint_(ixdrf, nss, iret)
+ do j=1,nss
+ call xdrfint_(ixdrf, ihpb(j), iret)
+ call xdrfint_(ixdrf, jhpb(j), iret)
+ enddo
+ call xdrfint_(ixdrf, nfrag+npair+3*nfrag_back, iret)
+ do i=1,nfrag
+ call xdrffloat_(ixdrf, real(qfrag(i)), iret)
+ enddo
+ do i=1,npair
+ call xdrffloat_(ixdrf, real(qpair(i)), iret)
+ enddo
+ do i=1,nfrag_back
+ call xdrffloat_(ixdrf, real(utheta(i)), iret)
+ call xdrffloat_(ixdrf, real(ugamma(i)), iret)
+ call xdrffloat_(ixdrf, real(uscdiff(i)), iret)
+ enddo
+#else
+c call xdrfopen(ixdrf,cartname, "r", iret)
+ call xdrffloat(ixdrf, r_time, iret)
+ if(iret.eq.0) return1
+
+ call xdrffloat(ixdrf, r_potE, iret)
+ call xdrffloat(ixdrf, r_uconst, iret)
+ call xdrffloat(ixdrf, r_uconst_back, iret)
+ call xdrffloat(ixdrf, r_t_bath, iret)
+ call xdrfint(ixdrf, nss, iret)
+ do j=1,nss
+ call xdrfint(ixdrf, ihpb(j), iret)
+ call xdrfint(ixdrf, jhpb(j), iret)
+ enddo
+ call xdrfint(ixdrf, nfrag+npair+3*nfrag_back, iret)
+ do i=1,nfrag
+ call xdrffloat(ixdrf, real(qfrag(i)), iret)
+ enddo
+ do i=1,npair
+ call xdrffloat(ixdrf, real(qpair(i)), iret)
+ enddo
+ do i=1,nfrag_back
+ call xdrffloat(ixdrf, real(utheta(i)), iret)
+ call xdrffloat(ixdrf, real(ugamma(i)), iret)
+ call xdrffloat(ixdrf, real(uscdiff(i)), iret)
+ enddo
+#endif
+ prec=10000.0
+
+ itmp=nres+nct-nnt+1
+#ifdef AIX
+ call xdrf3dfcoord_(ixdrf, xcoord, itmp, prec, iret)
+c call xdrfclose_(ixdrf, iret)
+#else
+ call xdrf3dfcoord(ixdrf, xcoord, itmp, prec, iret)
+c call xdrfclose(ixdrf, iret)
+#endif
+
+ do i=1,nres
+ do j=1,3
+ c(j,i)=xcoord(j,i)
+ enddo
+ enddo
+ do i=nnt,nct
+ do j=1,3
+ c(j,i+nres)=xcoord(j,nres+i-nnt+1)
+ enddo
+ enddo
+
+ call int_from_cart1(.false.)
+
+ do i=1,nres-1
+ do j=1,3
+ dc(j,i)=c(j,i+1)-c(j,i)
+ dc_norm(j,i)=dc(j,i)*vbld_inv(i+1)
+ enddo
+ enddo
+ do i=2,nres-1
+ do j=1,3
+ dc(j,i+nres)=c(j,i+nres)-c(j,i)
+ dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
+ enddo
+ enddo
+
+ return
+ end
#endif
c-----------------------------------------------------------------
subroutine statout(itime)
projects / unres.git / blobdiff