subroutine pdbout(etot,tytul,iunit)
- implicit real*8 (a-h,o-z)
+ implicit none
include 'DIMENSIONS'
include 'COMMON.CHAIN'
include 'COMMON.INTERACT'
include 'COMMON.IOUNITS'
include 'COMMON.HEADER'
include 'COMMON.SBRIDGE'
- include 'COMMON.DISTFIT'
+ include 'COMMON.FRAG'
include 'COMMON.MD'
+#ifdef FIVEDIAG
+ include 'COMMON.LAGRANGE.5diag'
+#else
+ include 'COMMON.LAGRANGE'
+#endif
character*50 tytul
+ integer iunit
character*1 chainid(10) /'A','B','C','D','E','F','G','H','I','J'/
- dimension ica(maxres)
+ integer ica(maxres)
+ integer i,j,k,iti,itj,itk,itl,iatom,ichain,ires
+ double precision etot
write (iunit,'(3a,1pe15.5)') 'REMARK ',tytul,' ENERGY ',etot
cmodel write (iunit,'(a5,i6)') 'MODEL',1
if (nhfrag.gt.0) then
character*32 tytul,fd
character*3 zahl
character*6 res_num,pom,ucase
+ double precision etot
#ifdef AIX
call fdate_(fd)
#elif (defined CRAY)
end
c------------------------------------------------------------------------
subroutine intout
- implicit real*8 (a-h,o-z)
+ implicit none
include 'DIMENSIONS'
include 'COMMON.IOUNITS'
include 'COMMON.CHAIN'
include 'COMMON.NAMES'
include 'COMMON.GEO'
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
end
c---------------------------------------------------------------------------
subroutine briefout(it,ener)
- implicit real*8 (a-h,o-z)
+ implicit none
include 'DIMENSIONS'
include 'COMMON.IOUNITS'
include 'COMMON.CHAIN'
include 'COMMON.NAMES'
include 'COMMON.GEO'
include 'COMMON.SBRIDGE'
+ integer it,ener,i
c print '(a,i5)',intname,igeom
#if defined(AIX) || defined(PGI) || defined(CRAY)
open (igeom,file=intname,position='append')
#else
subroutine cartoutx(time)
#endif
- implicit real*8 (a-h,o-z)
+ implicit none
include 'DIMENSIONS'
include 'COMMON.CHAIN'
include 'COMMON.INTERACT'
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
double precision time
#if defined(AIX) || defined(PGI) || defined(CRAY)
open(icart,file=cartname,position="append")
c-----------------------------------------------------------------
#ifndef NOXDR
subroutine cartout(time)
- implicit real*8 (a-h,o-z)
+ implicit none
include 'DIMENSIONS'
#ifdef MPI
include 'mpif.h'
include 'COMMON.IOUNITS'
include 'COMMON.HEADER'
include 'COMMON.SBRIDGE'
- include 'COMMON.DISTFIT'
+ include 'COMMON.FRAG'
include 'COMMON.MD'
+ include 'COMMON.QRESTR'
double precision time
integer iret,itmp
real xcoord(3,maxres2+2),prec
+ integer i,j,ixdrf
#ifdef AIX
call xdrfopen_(ixdrf,cartname, "a", 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'
include 'COMMON.SETUP'
integer itime
#endif
#endif
if (AFMlog.gt.0) then
- if (refstr) then
+ if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
write (line1,'(i10,f15.2,3f12.3,f7.2,2f6.3,4f12.3,i5,$)')
& itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27),
& kinetic_T,t_bath,gyrate(),
& potEcomp(23),me
format1="a114"
- endif
+ endif
else if (selfguide.gt.0) then
distance=0.0
do j=1,3
distance=distance+(c(j,afmend)-c(j,afmbeg))**2
enddo
distance=dsqrt(distance)
- if (refstr) then
+ if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
write (line1,'(i10,f15.2,3f12.3,f7.2,2f6.3,f12.3,f10.1,2f8.2,
& f9.3,i5,$)')
& distance,potEcomp(23),me
format1="a133"
C print *,"CHUJOWO"
- else
+ else
C print *,'A CHUJ',potEcomp(23)
write (line1,'(i10,f15.2,8f12.3,i5,$)')
& itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27),
format1="a114"
endif
else
- if (refstr) then
+ if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
write (line1,'(i10,f15.2,3f12.3,f7.2,4f6.3,3f12.3,i5,$)')
& itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27),
& amax,kinetic_T,t_bath,gyrate(),me
format1="a114"
endif
- endif
- if(usampl.and.totT.gt.eq_time) then
+ endif
+ if(usampl.and.totT.gt.eq_time) then
if (loc_qlike) then
write(line2,'(i5,2f9.4,300f7.4)') iset,uconst,uconst_back,
& (qfrag(ii1),ii1=1,nfrag),(qpair(ii2),ii2=1,npair),
write(format2,'(a1,i3.3)') "a",23+7*nfrag+7*npair
& +21*nfrag_back
endif
- else
+ else
format2="a001"
line2=' '
- endif
- if (print_compon) then
+ endif
+ if (print_compon) then
if(itime.eq.0) then
write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
- & ",100a12)"
- write (istat,format) "#"," ",
+ & ",31a12)"
+ write (istat,format) "#","",
& (ename(print_order(i)),i=1,nprint_ene)
endif
write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
- & ",100f12.3)"
+ & ",31f12.3)"
write (istat,format) line1,line2,
& (potEcomp(print_order(i)),i=1,nprint_ene)
- else
+ else
write(format,'(a1,a4,a1,a4,a1)') "(",format1,",",format2,")"
write (istat,format) line1,line2
- endif
+ endif
#if defined(AIX)
call flush(istat)
#else
end
c---------------------------------------------------------------
double precision function gyrate()
- implicit real*8 (a-h,o-z)
+ implicit none
include 'DIMENSIONS'
include 'COMMON.INTERACT'
include 'COMMON.CHAIN'
+ integer i,ii,j
double precision cen(3),rg
do j=1,3