X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fgeomout.F;h=6cb9968a0b54a0b7b6bcd60e78cea015520d1aa7;hb=34d3ad3987785642be58fb2f26557d3314215577;hp=47e8c7e8df1e66062ecf2e0f74373fbde0c84c84;hpb=f690e8b70bab14132839afebf080d4a28363b226;p=unres.git diff --git a/source/unres/src_MD-M/geomout.F b/source/unres/src_MD-M/geomout.F index 47e8c7e..6cb9968 100644 --- a/source/unres/src_MD-M/geomout.F +++ b/source/unres/src_MD-M/geomout.F @@ -80,9 +80,15 @@ 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',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 @@ -91,7 +97,7 @@ cmodel write (iunit,'(a5,i6)') 'MODEL',1 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' @@ -99,6 +105,7 @@ cmodel write (iunit,'(a5,i6)') 'MODEL',1 ires=ires+1 iatom=iatom+1 ica(i)=iatom + if (iti.ne.ntyp1) then write (iunit,10) iatom,restyp(iti),chainid(ichain), & ires,(c(j,i),j=1,3),vtot(i) if (iti.ne.10) then @@ -106,17 +113,18 @@ cmodel write (iunit,'(a5,i6)') 'MODEL',1 write (iunit,20) iatom,restyp(iti),chainid(ichain), & 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 @@ -124,7 +132,11 @@ cmodel write (iunit,'(a5,i6)') 'MODEL',1 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) @@ -200,6 +212,7 @@ c------------------------------------------------------------------------ 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' @@ -224,7 +237,7 @@ c--------------------------------------------------------------------------- include 'COMMON.GEO' include 'COMMON.SBRIDGE' c print '(a,i5)',intname,igeom -#if defined(AIX) || defined(PGI) +#if defined(AIX) || defined(PGI) || defined(CRAY) open (igeom,file=intname,position='append') #else open (igeom,file=intname,access='append') @@ -272,14 +285,19 @@ c---------------------------------------------------------------- include 'COMMON.DISTFIT' include 'COMMON.MD' double precision time -#if defined(AIX) || defined(PGI) +#if defined(AIX) || defined(PGI) || defined(CRAY) 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) @@ -321,8 +339,13 @@ c----------------------------------------------------------------- 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 @@ -338,6 +361,9 @@ c----------------------------------------------------------------- enddo #else call xdrfopen(ixdrf,cartname, "a", iret) + write (iout,*) "Writing conformation: time",time," potE",potE, + & " uconst",uconst," uconst_back",uconst_back," t_bath",t_bath, + & " nss",nss call xdrffloat(ixdrf, real(time), iret) call xdrffloat(ixdrf, real(potE), iret) call xdrffloat(ixdrf, real(uconst), iret) @@ -345,8 +371,13 @@ c----------------------------------------------------------------- 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 @@ -397,6 +428,7 @@ c----------------------------------------------------------------- include 'COMMON.SBRIDGE' include 'COMMON.DISTFIT' include 'COMMON.MD' + include 'COMMON.REMD' include 'COMMON.SETUP' integer itime double precision energia(0:n_ene) @@ -411,12 +443,52 @@ c----------------------------------------------------------------- open(istat,file=statname,position="append") endif #else -#ifdef PGI +#if defined(PGI) || defined(CRAY) open(istat,file=statname,position="append") #else 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, + & f9.3,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,$)') @@ -429,17 +501,33 @@ c----------------------------------------------------------------- & amax,kinetic_T,t_bath,gyrate(),me format1="a114" endif + 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), + & (utheta(i),ugamma(i),uscdiff(i),i=1,nfrag_back), + & ((qloc(j,i),j=1,3),i=1,nfrag_back) + write(format2,'(a1,i3.3)') "a",23+7*nfrag+7*npair + & +42*nfrag_back + else 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 + endif else format2="a001" line2=' ' endif if (print_compon) then + if(itime.eq.0) then + write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2, + & ",20a12)" + write (istat,format) "#","", + & (ename(print_order(i)),i=1,nprint_ene) + endif write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2, & ",20f12.3)" write (istat,format) line1,line2,