include 'COMMON.DISTFIT'
include 'COMMON.MD'
character*50 tytul
- character*1 chainid(10) /'A','B','C','D','E','F','G','H','I','J'/
+ character*1 chainid(26) /'A','B','C','D','E','F','G','H','I','J',
+ & 'K','L','M','N','O','P','Q','R','S','T','U','V','W','X','Y','Z'/
+
dimension ica(maxres)
write (iunit,'(3a,1pe15.5)') 'REMARK ',tytul,' ENERGY ',etot
cmodel write (iunit,'(a5,i6)') 'MODEL',1
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',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)-1-nres,
- & 'CYS',jhpb(i)-1-nres
+ & 'SSBOND',i,'CYS',ihpb(i)-nnt+1-nres,
+ & 'CYS',jhpb(i)-nnt+1-nres
+ endif
enddo
endif
ires=0
do i=nnt,nct
iti=itype(i)
- if (iti.eq.21) then
+ if ((iti.eq.ntyp1).and.((itype(i+1)).eq.ntyp1)) then
ichain=ichain+1
ires=0
write (iunit,'(a)') 'TER'
ires=ires+1
iatom=iatom+1
ica(i)=iatom
- write (iunit,10) iatom,restyp(iti),chainid(ichain),
+ if (iti.ne.ntyp1) then
+ write (iunit,10) iatom,restyp(iti),chainid(1+mod(ichain/2,26)),
& ires,(c(j,i),j=1,3),vtot(i)
if (iti.ne.10) then
iatom=iatom+1
- write (iunit,20) iatom,restyp(iti),chainid(ichain),
+ write (iunit,20) iatom,restyp(iti),chainid(1+mod(ichain/2,26)),
& ires,(c(j,nres+i),j=1,3),
& vtot(i+nres)
endif
endif
+ endif
enddo
write (iunit,'(a)') 'TER'
do i=nnt,nct-1
- if (itype(i).eq.21) cycle
- if (itype(i).eq.10 .and. itype(i+1).ne.21) then
+ if (itype(i).eq.ntyp1) cycle
+ if (itype(i).eq.10 .and. itype(i+1).ne.ntyp1) then
write (iunit,30) ica(i),ica(i+1)
- else if (itype(i).ne.10 .and. itype(i+1).ne.21) then
+ else if (itype(i).ne.10 .and. itype(i+1).ne.ntyp1) then
write (iunit,30) ica(i),ica(i+1),ica(i)+1
- else if (itype(i).ne.10 .and. itype(i+1).eq.21) then
+ else if (itype(i).ne.10 .and. itype(i+1).eq.ntyp1) then
write (iunit,30) ica(i),ica(i)+1
endif
enddo
write (iunit,30) ica(nct),ica(nct)+1
endif
do i=1,nss
+ 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 ',A3,1X,A1,I4,4X,3F8.3,f15.3)
include 'COMMON.IOUNITS'
include 'COMMON.HEADER'
include 'COMMON.SBRIDGE'
- character*32 tytul,fd
+ character*50 tytul,fd
character*3 zahl
character*6 res_num,pom,ucase
#ifdef AIX
include 'COMMON.INTERACT'
include 'COMMON.NAMES'
include 'COMMON.GEO'
+ include 'COMMON.TORSION'
write (iout,'(/a)') 'Geometry of the virtual chain.'
write (iout,'(7a)') ' Res ',' d',' Theta',
- & ' Phi',' Dsc',' Alpha',' Omega'
+ & ' Gamma',' Dsc',' Alpha',' Beta '
do i=1,nres
iti=itype(i)
write (iout,'(a3,i4,6f10.3)') restyp(iti),i,vbld(i),
include 'COMMON.DISTFIT'
include 'COMMON.MD'
double precision time
+ write (iout,*) "cartout: cartname ",cartname
#if defined(AIX) || defined(PGI)
open(icart,file=cartname,position="append")
#else
open(icart,file=cartname,access="append")
#endif
write (icart,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
- write (icart,'(i4,$)')
+ if (dyn_ss) then
+ write (icart,'(i4,$)')
+ & nss,(idssb(j)+nres,jdssb(j)+nres,j=1,nss)
+ else
+ write (icart,'(i4,$)')
& nss,(ihpb(j),jhpb(j),j=1,nss)
+ endif
write (icart,'(i4,20f7.4)') nfrag+npair+3*nfrag_back,
& (qfrag(i),i=1,nfrag),(qpair(i),i=1,npair),
& (utheta(i),ugamma(i),uscdiff(i),i=1,nfrag_back)
call xdrffloat_(ixdrf, real(t_bath), iret)
call xdrfint_(ixdrf, nss, iret)
do j=1,nss
+ if (dyn_ss) then
+ call xdrfint_(ixdrf, idssb(j)+nres, iret)
+ call xdrfint_(ixdrf, jdssb(j)+nres, iret)
+ else
call xdrfint_(ixdrf, ihpb(j), iret)
call xdrfint_(ixdrf, jhpb(j), iret)
+ endif
enddo
call xdrfint_(ixdrf, nfrag+npair+3*nfrag_back, iret)
do i=1,nfrag
call xdrffloat(ixdrf, real(t_bath), iret)
call xdrfint(ixdrf, nss, iret)
do j=1,nss
+ if (dyn_ss) then
+ call xdrfint(ixdrf, idssb(j)+nres, iret)
+ call xdrfint(ixdrf, jdssb(j)+nres, iret)
+ else
call xdrfint(ixdrf, ihpb(j), iret)
call xdrfint(ixdrf, jhpb(j), iret)
+ endif
enddo
call xdrfint(ixdrf, nfrag+npair+3*nfrag_back, iret)
do i=1,nfrag
include 'COMMON.SBRIDGE'
include 'COMMON.DISTFIT'
include 'COMMON.MD'
+ include 'COMMON.REMD'
include 'COMMON.SETUP'
integer itime
double precision energia(0:n_ene)
open(istat,file=statname,access="append")
#endif
#endif
+ if (AFMlog.gt.0) 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,$)')
+ & itime,totT,EK,potE,totE,
+ & rms,frac,frac_nn,kinetic_T,t_bath,gyrate(),
+ & potEcomp(23),me
+ format1="a133"
+ else
+C print *,'A CHUJ',potEcomp(23)
+ write (line1,'(i10,f15.2,7f12.3,i5,$)')
+ & itime,totT,EK,potE,totE,
+ & kinetic_T,t_bath,gyrate(),
+ & potEcomp(23),me
+ format1="a114"
+ 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
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,
+ & f9.2,i5,$)')
+ & itime,totT,EK,potE,totE,
+ & rms,frac,frac_nn,kinetic_T,t_bath,gyrate(),
+ & distance,potEcomp(23),me
+ format1="a133"
+C print *,"CHUJOWO"
+ else
+C print *,'A CHUJ',potEcomp(23)
+ write (line1,'(i10,f15.2,8f12.3,i5,$)')
+ & itime,totT,EK,potE,totE,
+ & kinetic_T,t_bath,gyrate(),
+ & distance,potEcomp(23),me
+ format1="a114"
+ endif
+ else
+ 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,totE,
& rms,frac,frac_nn,co,amax,kinetic_T,t_bath,gyrate(),me
& amax,kinetic_T,t_bath,gyrate(),me
format1="a114"
endif
+ endif
if(usampl.and.totT.gt.eq_time) then
write(line2,'(i5,2f9.4,300f7.4)') iset,uconst,uconst_back,
& (qfrag(ii1),ii1=1,nfrag),(qpair(ii2),ii2=1,npair),
& (utheta(i),ugamma(i),uscdiff(i),i=1,nfrag_back)
write(format2,'(a1,i3.3)') "a",23+7*nfrag+7*npair
& +21*nfrag_back
+ elseif(hremd.gt.0.or.homol_nset.gt.1) then
+ write(line2,'(i5)') iset
+ format2="a005"
else
format2="a001"
line2=' '
endif
if (print_compon) then
+#ifdef DEBUG
+ write (iout,*) "itime",itime," temperature",t_bath,
+ & " potential energy",potE,potEcomp(0)
+ call enerprint(potEcomp)
+#endif
+ if(itime.eq.0) then
+ write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
+ & ",100a12)"
+ write (istat,format) "#","",
+ & (ename(print_order(i)),i=1,nprint_ene)
+ endif
write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
- & ",20f12.3)"
+ & ",100f12.3)"
write (istat,format) line1,line2,
& (potEcomp(print_order(i)),i=1,nprint_ene)
else
projects / unres.git / blobdiff