X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2Fgeomout.F;h=d1a3a87a5bc0a1bf46a91fe210ac852d247659cf;hb=088f75e65ea70431974766595af0689153ba91f4;hp=09ad28edfe82f49fa9059aa732b81ba0dcf8ce1f;hpb=020e579626d686ec20ecd9f0cc4c8313f474e152;p=unres.git diff --git a/source/unres/src-HCD-5D/geomout.F b/source/unres/src-HCD-5D/geomout.F index 09ad28e..d1a3a87 100644 --- a/source/unres/src-HCD-5D/geomout.F +++ b/source/unres/src-HCD-5D/geomout.F @@ -1,5 +1,5 @@ subroutine pdbout(etot,tytul,iunit) - implicit real*8 (a-h,o-z) + implicit none include 'DIMENSIONS' include 'COMMON.CHAIN' include 'COMMON.INTERACT' @@ -7,11 +7,19 @@ 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 @@ -159,6 +167,7 @@ C format. character*32 tytul,fd character*3 zahl character*6 res_num,pom,ucase + double precision etot #ifdef AIX call fdate_(fd) #elif (defined CRAY) @@ -203,7 +212,7 @@ C format. end c------------------------------------------------------------------------ subroutine intout - implicit real*8 (a-h,o-z) + implicit none include 'DIMENSIONS' include 'COMMON.IOUNITS' include 'COMMON.CHAIN' @@ -213,12 +222,13 @@ c------------------------------------------------------------------------ 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 @@ -226,7 +236,7 @@ c------------------------------------------------------------------------ end c--------------------------------------------------------------------------- subroutine briefout(it,ener) - implicit real*8 (a-h,o-z) + implicit none include 'DIMENSIONS' include 'COMMON.IOUNITS' include 'COMMON.CHAIN' @@ -236,6 +246,7 @@ c--------------------------------------------------------------------------- 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') @@ -274,7 +285,7 @@ c---------------------------------------------------------------- #else subroutine cartoutx(time) #endif - implicit real*8 (a-h,o-z) + implicit none include 'DIMENSIONS' include 'COMMON.CHAIN' include 'COMMON.INTERACT' @@ -282,8 +293,10 @@ c---------------------------------------------------------------- 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") @@ -310,7 +323,7 @@ c---------------------------------------------------------------- c----------------------------------------------------------------- #ifndef NOXDR subroutine cartout(time) - implicit real*8 (a-h,o-z) + implicit none include 'DIMENSIONS' #ifdef MPI include 'mpif.h' @@ -324,11 +337,13 @@ c----------------------------------------------------------------- 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) @@ -426,8 +441,9 @@ c----------------------------------------------------------------- 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 @@ -450,7 +466,7 @@ c----------------------------------------------------------------- #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,$)') & itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27), @@ -464,14 +480,14 @@ C print *,'A CHUJ',potEcomp(23) & kinetic_T,t_bath,gyrate(), & potEcomp(23),me format1="a114" - endif + endif else if (selfguide.gt.0) then distance=0.0 do j=1,3 distance=distance+(c(j,afmend)-c(j,afmbeg))**2 enddo distance=dsqrt(distance) - if (refstr) then + if (refstr) then call rms_nac_nnc(rms,frac,frac_nn,co,.false.) write (line1,'(i10,f15.2,3f12.3,f7.2,2f6.3,f12.3,f10.1,2f8.2, & f9.3,i5,$)') @@ -480,7 +496,7 @@ C print *,'A CHUJ',potEcomp(23) & 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,$)') & itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27), @@ -489,7 +505,7 @@ C print *,'A CHUJ',potEcomp(23) format1="a114" endif else - if (refstr) then + if (refstr) then call rms_nac_nnc(rms,frac,frac_nn,co,.false.) write (line1,'(i10,f15.2,3f12.3,f7.2,4f6.3,3f12.3,i5,$)') & itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27), @@ -501,8 +517,8 @@ C print *,'A CHUJ',potEcomp(23) & 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), @@ -517,25 +533,25 @@ C print *,'A CHUJ',potEcomp(23) 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 @@ -545,10 +561,11 @@ C print *,'A CHUJ',potEcomp(23) 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