X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fgeomout.F;h=81f8db4ffb3058f7fbfce05571df31bdec6bbe69;hb=050ed1574772b7d2bdee4225feda68c312beca75;hp=29e35297dde2196544316b150d69eb3cf0f5c2d6;hpb=2613142be7b5226fb002eaceb389e3f26766aa65;p=unres.git diff --git a/source/unres/src_MD/geomout.F b/source/unres/src_MD/geomout.F index 29e3529..81f8db4 100644 --- a/source/unres/src_MD/geomout.F +++ b/source/unres/src_MD/geomout.F @@ -23,7 +23,7 @@ cmodel write (iunit,'(a5,i6)') 'MODEL',1 & restyp(iti),hfrag(1,j)-1, & restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j) else - write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3)') + write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3,t76,i5)') & 'HELIX',j,'H',j, & restyp(iti),hfrag(1,j)-1, & restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j) @@ -79,9 +79,15 @@ 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 @@ -110,7 +116,11 @@ 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,I6,4X,3F8.3,f15.3) @@ -130,7 +140,7 @@ C format. include 'COMMON.IOUNITS' include 'COMMON.HEADER' include 'COMMON.SBRIDGE' - character*50 tytul,fd + character*32 tytul,fd character*3 zahl character*6 res_num,pom,ucase #ifdef AIX @@ -264,8 +274,13 @@ c---------------------------------------------------------------- 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) @@ -307,8 +322,13 @@ 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 @@ -331,8 +351,13 @@ 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 @@ -444,6 +469,12 @@ c----------------------------------------------------------------- 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,