source/unres/src_MD/geomout.F

   1       subroutine pdbout(etot,tytul,iunit)
   2       implicit real*8 (a-h,o-z)
   3       include 'DIMENSIONS'
   4       include 'COMMON.CHAIN'
   5       include 'COMMON.INTERACT'
   6       include 'COMMON.NAMES'
   7       include 'COMMON.IOUNITS'
   8       include 'COMMON.HEADER'
   9       include 'COMMON.SBRIDGE'
  10       include 'COMMON.DISTFIT'
  11       include 'COMMON.MD'
  12       character*50 tytul
  13       dimension ica(maxres)
  14       write (iunit,'(3a,1pe15.5)') 'REMARK ',tytul,' ENERGY ',etot
  15 cmodel      write (iunit,'(a5,i6)') 'MODEL',1
  16       if (nhfrag.gt.0) then
  17        do j=1,nhfrag
  18         iti=itype(hfrag(1,j))
  19         itj=itype(hfrag(2,j))
  20         if (j.lt.10) then
  21            write (iunit,'(a5,i5,1x,a1,i1,2x,a3,i7,2x,a3,i7,i3,t76,i5)')
  22      &           'HELIX',j,'H',j,
  23      &           restyp(iti),hfrag(1,j)-1,
  24      &           restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
  25         else
  26              write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3)')
  27      &           'HELIX',j,'H',j,
  28      &           restyp(iti),hfrag(1,j)-1,
  29      &           restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
  30         endif
  31        enddo
  32       endif
  33
  34       if (nbfrag.gt.0) then
  35
  36        do j=1,nbfrag
  37
  38         iti=itype(bfrag(1,j))
  39         itj=itype(bfrag(2,j)-1)
  40
  41         write (iunit,'(a5,i5,1x,a1,i1,i3,1x,a3,i6,2x,a3,i6,i3)')
  42      &           'SHEET',1,'B',j,2,
  43      &           restyp(iti),bfrag(1,j)-1,
  44      &           restyp(itj),bfrag(2,j)-2,0
  45
  46         if (bfrag(3,j).gt.bfrag(4,j)) then
  47
  48          itk=itype(bfrag(3,j))
  49          itl=itype(bfrag(4,j)+1)
  50
  51          write (iunit,'(a5,i5,1x,a1,i1,i3,1x,a3,i6,2x,a3,i6,i3,
  52      &              2x,a1,2x,a3,i6,3x,a1,2x,a3,i6)')
  53      &           'SHEET',2,'B',j,2,
  54      &           restyp(itl),bfrag(4,j),
  55      &           restyp(itk),bfrag(3,j)-1,-1,
  56      &           "N",restyp(itk),bfrag(3,j)-1,
  57      &           "O",restyp(iti),bfrag(1,j)-1
  58
  59         else
  60
  61          itk=itype(bfrag(3,j))
  62          itl=itype(bfrag(4,j)-1)
  63
  64
  65         write (iunit,'(a5,i5,1x,a1,i1,i3,1x,a3,i6,2x,a3,i6,i3,
  66      &              2x,a1,2x,a3,i6,3x,a1,2x,a3,i6)')
  67      &           'SHEET',2,'B',j,2,
  68      &           restyp(itk),bfrag(3,j)-1,
  69      &           restyp(itl),bfrag(4,j)-2,1,
  70      &           "N",restyp(itk),bfrag(3,j)-1,
  71      &           "O",restyp(iti),bfrag(1,j)-1
  72
  73
  74
  75         endif
  76
  77        enddo
  78       endif
  79
  80       if (nss.gt.0) then
  81         do i=1,nss
  82           write(iunit,'(a6,i4,1x,a3,i7,4x,a3,i7)')
  83      &         'SSBOND',i,'CYS',ihpb(i)-1-nres,
  84      &                    'CYS',jhpb(i)-1-nres
  85         enddo
  86       endif
  87
  88       iatom=0
  89       do i=nnt,nct
  90         ires=i-nnt+1
  91         iatom=iatom+1
  92         ica(i)=iatom
  93         iti=itype(i)
  94         write (iunit,10) iatom,restyp(iti),ires,(c(j,i),j=1,3),vtot(i)
  95         if (iti.ne.10) then
  96           iatom=iatom+1
  97           write (iunit,20) iatom,restyp(iti),ires,(c(j,nres+i),j=1,3),
  98      &      vtot(i+nres)
  99         endif
 100       enddo
 101       write (iunit,'(a)') 'TER'
 102       do i=nnt,nct-1
 103         if (itype(i).eq.10) then
 104           write (iunit,30) ica(i),ica(i+1)
 105         else
 106           write (iunit,30) ica(i),ica(i+1),ica(i)+1
 107         endif
 108       enddo
 109       if (itype(nct).ne.10) then
 110         write (iunit,30) ica(nct),ica(nct)+1
 111       endif
 112       do i=1,nss
 113         write (iunit,30) ica(ihpb(i)-nres)+1,ica(jhpb(i)-nres)+1
 114       enddo
 115       write (iunit,'(a6)') 'ENDMDL'
 116   10  FORMAT ('ATOM',I7,'  CA  ',A3,I6,4X,3F8.3,f15.3)
 117   20  FORMAT ('ATOM',I7,'  CB  ',A3,I6,4X,3F8.3,f15.3)
 118   30  FORMAT ('CONECT',8I5)
 119       return
 120       end
 121 c------------------------------------------------------------------------------
 122       subroutine MOL2out(etot,tytul)
 123 C Prints the Cartesian coordinates of the alpha-carbons in the Tripos mol2
 124 C format.
 125       implicit real*8 (a-h,o-z)
 126       include 'DIMENSIONS'
 127       include 'COMMON.CHAIN'
 128       include 'COMMON.INTERACT'
 129       include 'COMMON.NAMES'
 130       include 'COMMON.IOUNITS'
 131       include 'COMMON.HEADER'
 132       include 'COMMON.SBRIDGE'
 133       character*32 tytul,fd
 134       character*3 zahl
 135       character*6 res_num,pom,ucase
 136 #ifdef AIX
 137       call fdate_(fd)
 138 #elif (defined CRAY)
 139       call date(fd)
 140 #else
 141       call fdate(fd)
 142 #endif
 143       write (imol2,'(a)') '#'
 144       write (imol2,'(a)')
 145      & '#         Creating user name:           unres'
 146       write (imol2,'(2a)') '#         Creation time:                ',
 147      & fd
 148       write (imol2,'(/a)') '\@<TRIPOS>MOLECULE'
 149       write (imol2,'(a)') tytul
 150       write (imol2,'(5i5)') nct-nnt+1,nct-nnt+nss+1,nct-nnt+nss+1,0,0
 151       write (imol2,'(a)') 'SMALL'
 152       write (imol2,'(a)') 'USER_CHARGES'
 153       write (imol2,'(a)') '\@<TRIPOS>ATOM'
 154       do i=nnt,nct
 155         write (zahl,'(i3)') i
 156         pom=ucase(restyp(itype(i)))
 157         res_num = pom(:3)//zahl(2:)
 158         write (imol2,10) i,(c(j,i),j=1,3),i,res_num,0.0
 159       enddo
 160       write (imol2,'(a)') '\@<TRIPOS>BOND'
 161       do i=nnt,nct-1
 162         write (imol2,'(i5,2i6,i2)') i-nnt+1,i-nnt+1,i-nnt+2,1
 163       enddo
 164       do i=1,nss
 165         write (imol2,'(i5,2i6,i2)') nct-nnt+i,ihpb(i),jhpb(i),1
 166       enddo
 167       write (imol2,'(a)') '\@<TRIPOS>SUBSTRUCTURE'
 168       do i=nnt,nct
 169         write (zahl,'(i3)') i
 170         pom = ucase(restyp(itype(i)))
 171         res_num = pom(:3)//zahl(2:)
 172         write (imol2,30) i-nnt+1,res_num,i-nnt+1,0
 173       enddo
 174   10  FORMAT (I7,' CA      ',3F10.4,' C.3',I8,1X,A,F11.4,' ****')
 175   30  FORMAT (I7,1x,A,I14,' RESIDUE',I13,' ****  ****')
 176       return
 177       end
 178 c------------------------------------------------------------------------
 179       subroutine intout
 180       implicit real*8 (a-h,o-z)
 181       include 'DIMENSIONS'
 182       include 'COMMON.IOUNITS'
 183       include 'COMMON.CHAIN'
 184       include 'COMMON.VAR'
 185       include 'COMMON.LOCAL'
 186       include 'COMMON.INTERACT'
 187       include 'COMMON.NAMES'
 188       include 'COMMON.GEO'
 189       write (iout,'(/a)') 'Geometry of the virtual chain.'
 190       write (iout,'(7a)') '  Res  ','         d','     Theta',
 191      & '     Gamma','       Dsc','     Alpha','      Beta '
 192       do i=1,nres
 193         iti=itype(i)
 194         write (iout,'(a3,i4,6f10.3)') restyp(iti),i,vbld(i),
 195      &     rad2deg*theta(i),rad2deg*phi(i),vbld(nres+i),rad2deg*alph(i),
 196      &     rad2deg*omeg(i)
 197       enddo
 198       return
 199       end
 200 c---------------------------------------------------------------------------
 201       subroutine briefout(it,ener)
 202       implicit real*8 (a-h,o-z)
 203       include 'DIMENSIONS'
 204       include 'COMMON.IOUNITS'
 205       include 'COMMON.CHAIN'
 206       include 'COMMON.VAR'
 207       include 'COMMON.LOCAL'
 208       include 'COMMON.INTERACT'
 209       include 'COMMON.NAMES'
 210       include 'COMMON.GEO'
 211       include 'COMMON.SBRIDGE'
 212 c     print '(a,i5)',intname,igeom
 213 #if defined(AIX) || defined(PGI)
 214       open (igeom,file=intname,position='append')
 215 #else
 216       open (igeom,file=intname,access='append')
 217 #endif
 218       IF (NSS.LE.9) THEN
 219         WRITE (igeom,180) IT,ENER,NSS,(IHPB(I),JHPB(I),I=1,NSS)
 220       ELSE
 221         WRITE (igeom,180) IT,ENER,NSS,(IHPB(I),JHPB(I),I=1,9)
 222         WRITE (igeom,190) (IHPB(I),JHPB(I),I=10,NSS)
 223       ENDIF
 224 c     IF (nvar.gt.nphi) WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES)
 225       WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES)
 226       WRITE (igeom,200) (RAD2DEG*PHI(I),I=4,NRES)
 227 c     if (nvar.gt.nphi+ntheta) then
 228         write (igeom,200) (rad2deg*alph(i),i=2,nres-1)
 229         write (igeom,200) (rad2deg*omeg(i),i=2,nres-1)
 230 c     endif
 231       close(igeom)
 232   180 format (I5,F12.3,I2,9(1X,2I3))
 233   190 format (3X,11(1X,2I3))
 234   200 format (8F10.4)
 235       return
 236       end
 237 #ifdef WINIFL
 238       subroutine fdate(fd)
 239       character*32 fd
 240       write(fd,'(32x)')
 241       return
 242       end
 243 #endif
 244 c----------------------------------------------------------------
 245 #ifdef NOXDR
 246       subroutine cartout(time)
 247 #else
 248       subroutine cartoutx(time)
 249 #endif
 250       implicit real*8 (a-h,o-z)
 251       include 'DIMENSIONS'
 252       include 'COMMON.CHAIN'
 253       include 'COMMON.INTERACT'
 254       include 'COMMON.NAMES'
 255       include 'COMMON.IOUNITS'
 256       include 'COMMON.HEADER'
 257       include 'COMMON.SBRIDGE'
 258       include 'COMMON.DISTFIT'
 259       include 'COMMON.MD'
 260       double precision time
 261 #if defined(AIX) || defined(PGI)
 262       open(icart,file=cartname,position="append")
 263 #else
 264       open(icart,file=cartname,access="append")
 265 #endif
 266       write (icart,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
 267       write (icart,'(i4,$)')
 268      &   nss,(ihpb(j),jhpb(j),j=1,nss)
 269        write (icart,'(i4,20f7.4)') nfrag+npair+3*nfrag_back,
 270      & (qfrag(i),i=1,nfrag),(qpair(i),i=1,npair),
 271      & (utheta(i),ugamma(i),uscdiff(i),i=1,nfrag_back)
 272       write (icart,'(8f10.5)')
 273      & ((c(k,j),k=1,3),j=1,nres),
 274      & ((c(k,j+nres),k=1,3),j=nnt,nct)
 275       close(icart)
 276       return
 277       end
 278 c-----------------------------------------------------------------
 279 #ifndef NOXDR
 280       subroutine cartout(time)
 281       implicit real*8 (a-h,o-z)
 282       include 'DIMENSIONS'
 283 #ifdef MPI
 284       include 'mpif.h'
 285       include 'COMMON.SETUP'
 286 #else
 287       parameter (me=0)
 288 #endif
 289       include 'COMMON.CHAIN'
 290       include 'COMMON.INTERACT'
 291       include 'COMMON.NAMES'
 292       include 'COMMON.IOUNITS'
 293       include 'COMMON.HEADER'
 294       include 'COMMON.SBRIDGE'
 295       include 'COMMON.DISTFIT'
 296       include 'COMMON.MD'
 297       double precision time
 298       integer iret,itmp
 299       real xcoord(3,maxres2+2),prec
 300
 301 #ifdef AIX
 302       call xdrfopen_(ixdrf,cartname, "a", iret)
 303       call xdrffloat_(ixdrf, real(time), iret)
 304       call xdrffloat_(ixdrf, real(potE), iret)
 305       call xdrffloat_(ixdrf, real(uconst), iret)
 306       call xdrffloat_(ixdrf, real(uconst_back), iret)
 307       call xdrffloat_(ixdrf, real(t_bath), iret)
 308       call xdrfint_(ixdrf, nss, iret)
 309       do j=1,nss
 310         call xdrfint_(ixdrf, ihpb(j), iret)
 311         call xdrfint_(ixdrf, jhpb(j), iret)
 312       enddo
 313       call xdrfint_(ixdrf, nfrag+npair+3*nfrag_back, iret)
 314       do i=1,nfrag
 315         call xdrffloat_(ixdrf, real(qfrag(i)), iret)
 316       enddo
 317       do i=1,npair
 318         call xdrffloat_(ixdrf, real(qpair(i)), iret)
 319       enddo
 320       do i=1,nfrag_back
 321         call xdrffloat_(ixdrf, real(utheta(i)), iret)
 322         call xdrffloat_(ixdrf, real(ugamma(i)), iret)
 323         call xdrffloat_(ixdrf, real(uscdiff(i)), iret)
 324       enddo
 325 #else
 326       call xdrfopen(ixdrf,cartname, "a", iret)
 327       call xdrffloat(ixdrf, real(time), iret)
 328       call xdrffloat(ixdrf, real(potE), iret)
 329       call xdrffloat(ixdrf, real(uconst), iret)
 330       call xdrffloat(ixdrf, real(uconst_back), iret)
 331       call xdrffloat(ixdrf, real(t_bath), iret)
 332       call xdrfint(ixdrf, nss, iret)
 333       do j=1,nss
 334         call xdrfint(ixdrf, ihpb(j), iret)
 335         call xdrfint(ixdrf, jhpb(j), iret)
 336       enddo
 337       call xdrfint(ixdrf, nfrag+npair+3*nfrag_back, iret)
 338       do i=1,nfrag
 339         call xdrffloat(ixdrf, real(qfrag(i)), iret)
 340       enddo
 341       do i=1,npair
 342         call xdrffloat(ixdrf, real(qpair(i)), iret)
 343       enddo
 344       do i=1,nfrag_back
 345         call xdrffloat(ixdrf, real(utheta(i)), iret)
 346         call xdrffloat(ixdrf, real(ugamma(i)), iret)
 347         call xdrffloat(ixdrf, real(uscdiff(i)), iret)
 348       enddo
 349 #endif
 350       prec=10000.0
 351       do i=1,nres
 352        do j=1,3
 353         xcoord(j,i)=c(j,i)
 354        enddo
 355       enddo
 356       do i=nnt,nct
 357        do j=1,3
 358         xcoord(j,nres+i-nnt+1)=c(j,i+nres)
 359        enddo
 360       enddo
 361
 362       itmp=nres+nct-nnt+1
 363 #ifdef AIX
 364       call xdrf3dfcoord_(ixdrf, xcoord, itmp, prec, iret)
 365       call xdrfclose_(ixdrf, iret)
 366 #else
 367       call xdrf3dfcoord(ixdrf, xcoord, itmp, prec, iret)
 368       call xdrfclose(ixdrf, iret)
 369 #endif
 370       return
 371       end
 372 #endif
 373 c-----------------------------------------------------------------
 374       subroutine statout(itime)
 375       implicit real*8 (a-h,o-z)
 376       include 'DIMENSIONS'
 377       include 'COMMON.CONTROL'
 378       include 'COMMON.CHAIN'
 379       include 'COMMON.INTERACT'
 380       include 'COMMON.NAMES'
 381       include 'COMMON.IOUNITS'
 382       include 'COMMON.HEADER'
 383       include 'COMMON.SBRIDGE'
 384       include 'COMMON.DISTFIT'
 385       include 'COMMON.MD'
 386       include 'COMMON.REMD'
 387       include 'COMMON.SETUP'
 388       integer itime
 389       double precision energia(0:n_ene)
 390       double precision gyrate
 391       external gyrate
 392       common /gucio/ cm
 393       character*256 line1,line2
 394       character*4 format1,format2
 395       character*30 format
 396 #ifdef AIX
 397       if(itime.eq.0) then
 398        open(istat,file=statname,position="append")
 399       endif
 400 #else
 401 #ifdef PGI
 402       open(istat,file=statname,position="append")
 403 #else
 404       open(istat,file=statname,access="append")
 405 #endif
 406 #endif
 407        if (refstr) then
 408          call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
 409         if(tnp .or. tnp1 .or. tnh) then
 410         write (line1,'(i10,f15.2,3f12.3,f12.6,f7.2,4f6.3,3f12.3,i5,$)')
 411      &          itime,totT,EK,potE,totE,hhh,
 412      &          rms,frac,frac_nn,co,amax,kinetic_T,t_bath,gyrate(),me
 413           format1="a145"
 414         else
 415           write (line1,'(i10,f15.2,3f12.3,f7.2,4f6.3,3f12.3,i5,$)')
 416      &          itime,totT,EK,potE,totE,
 417      &          rms,frac,frac_nn,co,amax,kinetic_T,t_bath,gyrate(),me
 418           format1="a133"
 419         endif
 420        else
 421         if(tnp .or. tnp1 .or. tnh) then
 422           write (line1,'(i10,f15.2,7f12.3,f12.6,i5,$)')
 423      &           itime,totT,EK,potE,totE,hhh,
 424      &           amax,kinetic_T,t_bath,gyrate(),me
 425           format1="a126"
 426         else
 427           write (line1,'(i10,f15.2,7f12.3,i5,$)')
 428      &           itime,totT,EK,potE,totE,
 429      &           amax,kinetic_T,t_bath,gyrate(),me
 430           format1="a114"
 431         endif
 432        endif
 433         if(usampl.and.totT.gt.eq_time) then
 434            write(line2,'(i5,2f9.4,300f7.4)') iset,uconst,uconst_back,
 435      &      (qfrag(ii1),ii1=1,nfrag),(qpair(ii2),ii2=1,npair),
 436      &      (utheta(i),ugamma(i),uscdiff(i),i=1,nfrag_back)
 437            write(format2,'(a1,i3.3)') "a",23+7*nfrag+7*npair
 438      &             +21*nfrag_back
 439         elseif(hremd.gt.0) then
 440            write(line2,'(i5)') iset
 441            format2="a005"
 442         else
 443            format2="a001"
 444            line2=' '
 445         endif
 446         if (print_compon) then
 447           write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
 448      &                                                     ",20f12.3)"
 449           write (istat,format) line1,line2,
 450      &      (potEcomp(print_order(i)),i=1,nprint_ene)
 451         else
 452           write(format,'(a1,a4,a1,a4,a1)') "(",format1,",",format2,")"
 453           write (istat,format) line1,line2
 454         endif
 455 #if defined(AIX)
 456         call flush(istat)
 457 #else
 458         close(istat)
 459 #endif
 460        return
 461       end
 462 c---------------------------------------------------------------
 463       double precision function gyrate()
 464       implicit real*8 (a-h,o-z)
 465       include 'DIMENSIONS'
 466       include 'COMMON.INTERACT'
 467       include 'COMMON.CHAIN'
 468       double precision cen(3),rg
 469
 470       do j=1,3
 471        cen(j)=0.0d0
 472       enddo
 473
 474       do i=nnt,nct
 475           do j=1,3
 476             cen(j)=cen(j)+c(j,i)
 477           enddo
 478       enddo
 479       do j=1,3
 480             cen(j)=cen(j)/dble(nct-nnt+1)
 481       enddo
 482       rg = 0.0d0
 483       do i = nnt, nct
 484         do j=1,3
 485          rg = rg + (c(j,i)-cen(j))**2
 486         enddo
 487       end do
 488       gyrate = sqrt(rg/dble(nct-nnt+1))
 489       return
 490       end
 491