include 'COMMON.CHAIN'
include 'COMMON.INTERACT'
include 'COMMON.SBRIDGE'
- real*4 coord(3,5000)
+ real*4 coord(3,2*maxres)
real*4 prec,time,potE,uconst,t_bath,qfrag(100)
real*8 etot
character*80 arg,seqfile,pdbfile
character*3 sequenc(maxres)
character*50 tytul
character*8 onethree,cfreq,cntraj,citraj
+ character*3 licz
character*8 ucase
external ucase
- logical oneletter
+ logical oneletter,iblnk
integer rescode
external rescode
ifreq=1
- if (iargc().lt.3) then
+ if (iargc().lt.5) then
print '(2a)',
- & "Usage: xdrf2pdb-m one/three seqfile cxfile [freq] [pdbfile] ",
- & " [ntraj] [itraj]"
+ & "Usage: xdrf2pdb-m one/three seqfile cxfile ntraj itraj",
+ & " [pdbfile] [freq]"
stop
endif
call getarg(1,onethree)
nres=i
i=0
do while (.not.iblnk(sequenc(i+1)(1:1)))
+c do while (.not.(iblnk(sequenc(i+1)(1:1)) == 0))
i=i+1
enddo
nres=i
nres=i
i=0
do while (.not.iblnk(sequenc(i+1)(1:1)))
+c do while (.not.(iblnk(sequenc(i+1)(1:1)) == 0))
i=i+1
enddo
nres=i
itype(i)=rescode(i,sequenc(i),0)
enddo
print *,nres
- print '(a3,1x)',(sequenc(i),i=1,nres)
+ print '(20(a3,1x))',(sequenc(i),i=1,nres)
endif
call getarg(3,arg)
iext = index(arg,'.cx') - 1
print *,"Error - not a cx file"
stop
endif
- if (iargc().gt.3) then
- call getarg(4,cfreq)
- read (cfreq,*) ifreq
- endif
- if (iargc().gt.4) then
- call getarg(5,pdbfile)
- else
- pdbfile=arg(:iext)//'.pdb'
- endif
+ call getarg(4,cntraj)
+ read (cntraj,*) ntraj
+ call getarg(5,citraj)
+ read (citraj,*) itraj
if (iargc().gt.5) then
- call getarg(6,cntraj)
- read (cntraj,*) ntraj
+ call getarg(6,pdbfile)
else
- ntraj=1
+ write(licz,'(bz,i3.3)') itraj
+ pdbfile=arg(:iext)//'_'//licz//'.pdb'
endif
if (iargc().gt.6) then
- call getarg(7,citraj)
- read (citraj,*) itraj
- else
- itraj=1
+ call getarg(7,cfreq)
+ read (cfreq,*) ifreq
endif
- print *,"ifreq",ifreq," ntraj",ntraj," itraj",itraj
+c print *,"ifreq",ifreq," ntraj",ntraj," itraj",itraj
open(9,file=pdbfile)
nnt = 1
if (itype(1).eq.21) nnt = 2
kk = 0
do while(.true.)
call xdrffloat(ixdrf, time, iret)
+ print *,"time",time," iret",iret
if(iret.eq.0) exit
kk = kk + 1
call xdrffloat(ixdrf, potE, iret)
call xdrffloat(ixdrf, uconst, iret)
-#ifdef NEWUNRES
- call xdrffloat(ixdrf, uconst_back, iret)
-#endif
call xdrffloat(ixdrf, t_bath, iret)
+ print *,"potE",potE," uconst",uconst," t_bath",t_bath
+c
+c uconst_back not written in MREMD.F code
+c#ifdef NEWUNRES
+c call xdrffloat(ixdrf, uconst_back, iret)
+c print *,"uconst_back",uconst_back
+c#endif
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
+ print *," ",(ihpb(j),"-",jhpb(j),j=1,nss)
call xdrfint(ixdrf, nfrag, iret)
+ call xdrfint(ixdrf, iset, iret)
do i=1,nfrag
call xdrffloat(ixdrf, qfrag(i), iret)
enddo
+ print *,"nfrag",nfrag,"iset",iset
prec=10000.0
isize=0
+ print *," call xdrf3coord"
call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)
-
+ print *,"isize",isize
c write (*,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
c write (*,'(i4,$)') nss,(ihpb(j),jhpb(j),j=1,nss)