X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fgeomout.F;h=80d904dd095e8e990c34c6046dfbe53d0ed698b9;hb=a60cf8edb4a3e46f42d39c96fcc817cb44d7a5c5;hp=51fe4adcef83e6dfb51e5c931f237b760f4a4390;hpb=a0f6fbb2000f42d8b07a781e01f1cecc826004d1;p=unres.git diff --git a/source/unres/src_MD-M/geomout.F b/source/unres/src_MD-M/geomout.F index 51fe4ad..80d904d 100644 --- a/source/unres/src_MD-M/geomout.F +++ b/source/unres/src_MD-M/geomout.F @@ -10,7 +10,9 @@ 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 @@ -97,7 +99,7 @@ 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' @@ -105,24 +107,26 @@ cmodel write (iunit,'(a5,i6)') 'MODEL',1 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 @@ -154,7 +158,7 @@ C format. 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 @@ -213,7 +217,7 @@ c------------------------------------------------------------------------ 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), @@ -283,6 +287,7 @@ c---------------------------------------------------------------- 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 @@ -423,6 +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) @@ -443,8 +449,48 @@ c----------------------------------------------------------------- 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 @@ -455,19 +501,34 @@ c----------------------------------------------------------------- & 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