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          if (dyn_ss) then
  83           write(iunit,'(a6,i4,1x,a3,i7,4x,a3,i7)')
  84      &         'SSBOND',i,'CYS',idssb(i)-nnt+1,
  85      &                    'CYS',jdssb(i)-nnt+1
  86          else
  87           write(iunit,'(a6,i4,1x,a3,i7,4x,a3,i7)')
  88      &         'SSBOND',i,'CYS',ihpb(i)-nnt+1-nres,
  89      &                    'CYS',jhpb(i)-nnt+1-nres
  90          endif
  91         enddo
  92       endif
  93
  94       iatom=0
  95       do i=nnt,nct
  96         ires=i-nnt+1
  97         iatom=iatom+1
  98         ica(i)=iatom
  99         iti=itype(i)
 100         write (iunit,10) iatom,restyp(iti),ires,(c(j,i),j=1,3),vtot(i)
 101         if (iti.ne.10) then
 102           iatom=iatom+1
 103           write (iunit,20) iatom,restyp(iti),ires,(c(j,nres+i),j=1,3),
 104      &      vtot(i+nres)
 105         endif
 106       enddo
 107       write (iunit,'(a)') 'TER'
 108       do i=nnt,nct-1
 109         if (itype(i).eq.10) then
 110           write (iunit,30) ica(i),ica(i+1)
 111         else
 112           write (iunit,30) ica(i),ica(i+1),ica(i)+1
 113         endif
 114       enddo
 115       if (itype(nct).ne.10) then
 116         write (iunit,30) ica(nct),ica(nct)+1
 117       endif
 118       do i=1,nss
 119        if (dyn_ss) then
 120         write (iunit,30) ica(idssb(i))+1,ica(jdssb(i))+1
 121        else
 122         write (iunit,30) ica(ihpb(i)-nres)+1,ica(jhpb(i)-nres)+1
 123        endif
 124       enddo
 125       write (iunit,'(a6)') 'ENDMDL'
 126   10  FORMAT ('ATOM',I7,'  CA  ',A3,I6,4X,3F8.3,f15.3)
 127   20  FORMAT ('ATOM',I7,'  CB  ',A3,I6,4X,3F8.3,f15.3)
 128   30  FORMAT ('CONECT',8I5)
 129       return
 130       end
 131 c------------------------------------------------------------------------------
 132       subroutine MOL2out(etot,tytul)
 133 C Prints the Cartesian coordinates of the alpha-carbons in the Tripos mol2
 134 C format.
 135       implicit real*8 (a-h,o-z)
 136       include 'DIMENSIONS'
 137       include 'COMMON.CHAIN'
 138       include 'COMMON.INTERACT'
 139       include 'COMMON.NAMES'
 140       include 'COMMON.IOUNITS'
 141       include 'COMMON.HEADER'
 142       include 'COMMON.SBRIDGE'
 143       character*32 tytul,fd
 144       character*3 zahl
 145       character*6 res_num,pom,ucase
 146 #ifdef AIX
 147       call fdate_(fd)
 148 #elif (defined CRAY)
 149       call date(fd)
 150 #else
 151       call fdate(fd)
 152 #endif
 153       write (imol2,'(a)') '#'
 154       write (imol2,'(a)')
 155      & '#         Creating user name:           unres'
 156       write (imol2,'(2a)') '#         Creation time:                ',
 157      & fd
 158       write (imol2,'(/a)') '\@<TRIPOS>MOLECULE'
 159       write (imol2,'(a)') tytul
 160       write (imol2,'(5i5)') nct-nnt+1,nct-nnt+nss+1,nct-nnt+nss+1,0,0
 161       write (imol2,'(a)') 'SMALL'
 162       write (imol2,'(a)') 'USER_CHARGES'
 163       write (imol2,'(a)') '\@<TRIPOS>ATOM'
 164       do i=nnt,nct
 165         write (zahl,'(i3)') i
 166         pom=ucase(restyp(itype(i)))
 167         res_num = pom(:3)//zahl(2:)
 168         write (imol2,10) i,(c(j,i),j=1,3),i,res_num,0.0
 169       enddo
 170       write (imol2,'(a)') '\@<TRIPOS>BOND'
 171       do i=nnt,nct-1
 172         write (imol2,'(i5,2i6,i2)') i-nnt+1,i-nnt+1,i-nnt+2,1
 173       enddo
 174       do i=1,nss
 175         write (imol2,'(i5,2i6,i2)') nct-nnt+i,ihpb(i),jhpb(i),1
 176       enddo
 177       write (imol2,'(a)') '\@<TRIPOS>SUBSTRUCTURE'
 178       do i=nnt,nct
 179         write (zahl,'(i3)') i
 180         pom = ucase(restyp(itype(i)))
 181         res_num = pom(:3)//zahl(2:)
 182         write (imol2,30) i-nnt+1,res_num,i-nnt+1,0
 183       enddo
 184   10  FORMAT (I7,' CA      ',3F10.4,' C.3',I8,1X,A,F11.4,' ****')
 185   30  FORMAT (I7,1x,A,I14,' RESIDUE',I13,' ****  ****')
 186       return
 187       end
 188 c------------------------------------------------------------------------
 189       subroutine intout
 190       implicit real*8 (a-h,o-z)
 191       include 'DIMENSIONS'
 192       include 'COMMON.IOUNITS'
 193       include 'COMMON.CHAIN'
 194       include 'COMMON.VAR'
 195       include 'COMMON.LOCAL'
 196       include 'COMMON.INTERACT'
 197       include 'COMMON.NAMES'
 198       include 'COMMON.GEO'
 199       write (iout,'(/a)') 'Geometry of the virtual chain.'
 200       write (iout,'(7a)') '  Res  ','         d','     Theta',
 201      & '     Gamma','       Dsc','     Alpha','      Beta '
 202       do i=1,nres
 203         iti=itype(i)
 204         write (iout,'(a3,i4,6f10.3)') restyp(iti),i,vbld(i),
 205      &     rad2deg*theta(i),rad2deg*phi(i),vbld(nres+i),rad2deg*alph(i),
 206      &     rad2deg*omeg(i)
 207       enddo
 208       return
 209       end
 210 c---------------------------------------------------------------------------
 211       subroutine briefout(it,ener)
 212       implicit real*8 (a-h,o-z)
 213       include 'DIMENSIONS'
 214       include 'COMMON.IOUNITS'
 215       include 'COMMON.CHAIN'
 216       include 'COMMON.VAR'
 217       include 'COMMON.LOCAL'
 218       include 'COMMON.INTERACT'
 219       include 'COMMON.NAMES'
 220       include 'COMMON.GEO'
 221       include 'COMMON.SBRIDGE'
 222 c     print '(a,i5)',intname,igeom
 223 #if defined(AIX) || defined(PGI)
 224       open (igeom,file=intname,position='append')
 225 #else
 226       open (igeom,file=intname,access='append')
 227 #endif
 228       IF (NSS.LE.9) THEN
 229         WRITE (igeom,180) IT,ENER,NSS,(IHPB(I),JHPB(I),I=1,NSS)
 230       ELSE
 231         WRITE (igeom,180) IT,ENER,NSS,(IHPB(I),JHPB(I),I=1,9)
 232         WRITE (igeom,190) (IHPB(I),JHPB(I),I=10,NSS)
 233       ENDIF
 234 c     IF (nvar.gt.nphi) WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES)
 235       WRITE (igeom,200) (RAD2DEG*THETA(I),I=3,NRES)
 236       WRITE (igeom,200) (RAD2DEG*PHI(I),I=4,NRES)
 237 c     if (nvar.gt.nphi+ntheta) then
 238         write (igeom,200) (rad2deg*alph(i),i=2,nres-1)
 239         write (igeom,200) (rad2deg*omeg(i),i=2,nres-1)
 240 c     endif
 241       close(igeom)
 242   180 format (I5,F12.3,I2,9(1X,2I3))
 243   190 format (3X,11(1X,2I3))
 244   200 format (8F10.4)
 245       return
 246       end
 247 #ifdef WINIFL
 248       subroutine fdate(fd)
 249       character*32 fd
 250       write(fd,'(32x)')
 251       return
 252       end
 253 #endif
 254 c----------------------------------------------------------------
 255 #ifdef NOXDR
 256       subroutine cartout(time)
 257 #else
 258       subroutine cartoutx(time)
 259 #endif
 260       implicit real*8 (a-h,o-z)
 261       include 'DIMENSIONS'
 262       include 'COMMON.CHAIN'
 263       include 'COMMON.INTERACT'
 264       include 'COMMON.NAMES'
 265       include 'COMMON.IOUNITS'
 266       include 'COMMON.HEADER'
 267       include 'COMMON.SBRIDGE'
 268       include 'COMMON.DISTFIT'
 269       include 'COMMON.MD'
 270       double precision time
 271 #if defined(AIX) || defined(PGI)
 272       open(icart,file=cartname,position="append")
 273 #else
 274       open(icart,file=cartname,access="append")
 275 #endif
 276       write (icart,'(e15.8,2e15.5,f12.5,$)') time,potE,uconst,t_bath
 277       if (dyn_ss) then
 278        write (icart,'(i4,$)')
 279      &   nss,(idssb(j)+nres,jdssb(j)+nres,j=1,nss)
 280       else
 281        write (icart,'(i4,$)')
 282      &   nss,(ihpb(j),jhpb(j),j=1,nss)
 283        endif
 284        write (icart,'(i4,20f7.4)') nfrag+npair+3*nfrag_back,
 285      & (qfrag(i),i=1,nfrag),(qpair(i),i=1,npair),
 286      & (utheta(i),ugamma(i),uscdiff(i),i=1,nfrag_back)
 287       write (icart,'(8f10.5)')
 288      & ((c(k,j),k=1,3),j=1,nres),
 289      & ((c(k,j+nres),k=1,3),j=nnt,nct)
 290       close(icart)
 291       return
 292       end
 293 c-----------------------------------------------------------------
 294 #ifndef NOXDR
 295       subroutine cartout(time)
 296       implicit real*8 (a-h,o-z)
 297       include 'DIMENSIONS'
 298 #ifdef MPI
 299       include 'mpif.h'
 300       include 'COMMON.SETUP'
 301 #else
 302       parameter (me=0)
 303 #endif
 304       include 'COMMON.CHAIN'
 305       include 'COMMON.INTERACT'
 306       include 'COMMON.NAMES'
 307       include 'COMMON.IOUNITS'
 308       include 'COMMON.HEADER'
 309       include 'COMMON.SBRIDGE'
 310       include 'COMMON.DISTFIT'
 311       include 'COMMON.MD'
 312       double precision time
 313       integer iret,itmp
 314       real xcoord(3,maxres2+2),prec
 315
 316 #ifdef AIX
 317       call xdrfopen_(ixdrf,cartname, "a", iret)
 318       call xdrffloat_(ixdrf, real(time), iret)
 319       call xdrffloat_(ixdrf, real(potE), iret)
 320       call xdrffloat_(ixdrf, real(uconst), iret)
 321       call xdrffloat_(ixdrf, real(uconst_back), iret)
 322       call xdrffloat_(ixdrf, real(t_bath), iret)
 323       call xdrfint_(ixdrf, nss, iret)
 324       do j=1,nss
 325        if (dyn_ss) then
 326         call xdrfint_(ixdrf, idssb(j)+nres, iret)
 327         call xdrfint_(ixdrf, jdssb(j)+nres, iret)
 328        else
 329         call xdrfint_(ixdrf, ihpb(j), iret)
 330         call xdrfint_(ixdrf, jhpb(j), iret)
 331        endif
 332       enddo
 333       call xdrfint_(ixdrf, nfrag+npair+3*nfrag_back, iret)
 334       do i=1,nfrag
 335         call xdrffloat_(ixdrf, real(qfrag(i)), iret)
 336       enddo
 337       do i=1,npair
 338         call xdrffloat_(ixdrf, real(qpair(i)), iret)
 339       enddo
 340       do i=1,nfrag_back
 341         call xdrffloat_(ixdrf, real(utheta(i)), iret)
 342         call xdrffloat_(ixdrf, real(ugamma(i)), iret)
 343         call xdrffloat_(ixdrf, real(uscdiff(i)), iret)
 344       enddo
 345 #else
 346       call xdrfopen(ixdrf,cartname, "a", iret)
 347       call xdrffloat(ixdrf, real(time), iret)
 348       call xdrffloat(ixdrf, real(potE), iret)
 349       call xdrffloat(ixdrf, real(uconst), iret)
 350       call xdrffloat(ixdrf, real(uconst_back), iret)
 351       call xdrffloat(ixdrf, real(t_bath), iret)
 352       call xdrfint(ixdrf, nss, iret)
 353       do j=1,nss
 354        if (dyn_ss) then
 355         call xdrfint(ixdrf, idssb(j)+nres, iret)
 356         call xdrfint(ixdrf, jdssb(j)+nres, iret)
 357        else
 358         call xdrfint(ixdrf, ihpb(j), iret)
 359         call xdrfint(ixdrf, jhpb(j), iret)
 360        endif
 361       enddo
 362       call xdrfint(ixdrf, nfrag+npair+3*nfrag_back, iret)
 363       do i=1,nfrag
 364         call xdrffloat(ixdrf, real(qfrag(i)), iret)
 365       enddo
 366       do i=1,npair
 367         call xdrffloat(ixdrf, real(qpair(i)), iret)
 368       enddo
 369       do i=1,nfrag_back
 370         call xdrffloat(ixdrf, real(utheta(i)), iret)
 371         call xdrffloat(ixdrf, real(ugamma(i)), iret)
 372         call xdrffloat(ixdrf, real(uscdiff(i)), iret)
 373       enddo
 374 #endif
 375       prec=10000.0
 376       do i=1,nres
 377        do j=1,3
 378         xcoord(j,i)=c(j,i)
 379        enddo
 380       enddo
 381       do i=nnt,nct
 382        do j=1,3
 383         xcoord(j,nres+i-nnt+1)=c(j,i+nres)
 384        enddo
 385       enddo
 386
 387       itmp=nres+nct-nnt+1
 388 #ifdef AIX
 389       call xdrf3dfcoord_(ixdrf, xcoord, itmp, prec, iret)
 390       call xdrfclose_(ixdrf, iret)
 391 #else
 392       call xdrf3dfcoord(ixdrf, xcoord, itmp, prec, iret)
 393       call xdrfclose(ixdrf, iret)
 394 #endif
 395       return
 396       end
 397 #endif
 398 c-----------------------------------------------------------------
 399       subroutine statout(itime)
 400       implicit real*8 (a-h,o-z)
 401       include 'DIMENSIONS'
 402       include 'COMMON.CONTROL'
 403       include 'COMMON.CHAIN'
 404       include 'COMMON.INTERACT'
 405       include 'COMMON.NAMES'
 406       include 'COMMON.IOUNITS'
 407       include 'COMMON.HEADER'
 408       include 'COMMON.SBRIDGE'
 409       include 'COMMON.DISTFIT'
 410       include 'COMMON.MD'
 411       include 'COMMON.REMD'
 412       include 'COMMON.SETUP'
 413       integer itime
 414       double precision energia(0:n_ene)
 415       double precision gyrate
 416       external gyrate
 417       common /gucio/ cm
 418       character*256 line1,line2
 419       character*4 format1,format2
 420       character*30 format
 421 #ifdef AIX
 422       if(itime.eq.0) then
 423        open(istat,file=statname,position="append")
 424       endif
 425 #else
 426 #ifdef PGI
 427       open(istat,file=statname,position="append")
 428 #else
 429       open(istat,file=statname,access="append")
 430 #endif
 431 #endif
 432        if (refstr) then
 433          call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
 434         if(tnp .or. tnp1 .or. tnh) then
 435         write (line1,'(i10,f15.2,3f12.3,f12.6,f7.2,4f6.3,3f12.3,i5,$)')
 436      &          itime,totT,EK,potE,totE,hhh,
 437      &          rms,frac,frac_nn,co,amax,kinetic_T,t_bath,gyrate(),me
 438           format1="a145"
 439         else
 440           write (line1,'(i10,f15.2,3f12.3,f7.2,4f6.3,3f12.3,i5,$)')
 441      &          itime,totT,EK,potE,totE,
 442      &          rms,frac,frac_nn,co,amax,kinetic_T,t_bath,gyrate(),me
 443           format1="a133"
 444         endif
 445        else
 446         if(tnp .or. tnp1 .or. tnh) then
 447           write (line1,'(i10,f15.2,7f12.3,f12.6,i5,$)')
 448      &           itime,totT,EK,potE,totE,hhh,
 449      &           amax,kinetic_T,t_bath,gyrate(),me
 450           format1="a126"
 451         else
 452           write (line1,'(i10,f15.2,7f12.3,i5,$)')
 453      &           itime,totT,EK,potE,totE,
 454      &           amax,kinetic_T,t_bath,gyrate(),me
 455           format1="a114"
 456         endif
 457        endif
 458         if(usampl.and.totT.gt.eq_time) then
 459            write(line2,'(i5,2f9.4,300f7.4)') iset,uconst,uconst_back,
 460      &      (qfrag(ii1),ii1=1,nfrag),(qpair(ii2),ii2=1,npair),
 461      &      (utheta(i),ugamma(i),uscdiff(i),i=1,nfrag_back)
 462            write(format2,'(a1,i3.3)') "a",23+7*nfrag+7*npair
 463      &             +21*nfrag_back
 464         elseif(hremd.gt.0) then
 465            write(line2,'(i5)') iset
 466            format2="a005"
 467         else
 468            format2="a001"
 469            line2=' '
 470         endif
 471         if (print_compon) then
 472           if(itime.eq.0) then
 473            write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
 474      &                                                     ",20a12)"
 475            write (istat,format) "#","",
 476      &      (ename(print_order(i)),i=1,nprint_ene)
 477           endif
 478           write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
 479      &                                                     ",20f12.3)"
 480           write (istat,format) line1,line2,
 481      &      (potEcomp(print_order(i)),i=1,nprint_ene)
 482         else
 483           write(format,'(a1,a4,a1,a4,a1)') "(",format1,",",format2,")"
 484           write (istat,format) line1,line2
 485         endif
 486 #if defined(AIX)
 487         call flush(istat)
 488 #else
 489         close(istat)
 490 #endif
 491        return
 492       end
 493 c---------------------------------------------------------------
 494       double precision function gyrate()
 495       implicit real*8 (a-h,o-z)
 496       include 'DIMENSIONS'
 497       include 'COMMON.INTERACT'
 498       include 'COMMON.CHAIN'
 499       double precision cen(3),rg
 500
 501       do j=1,3
 502        cen(j)=0.0d0
 503       enddo
 504
 505       do i=nnt,nct
 506           do j=1,3
 507             cen(j)=cen(j)+c(j,i)
 508           enddo
 509       enddo
 510       do j=1,3
 511             cen(j)=cen(j)/dble(nct-nnt+1)
 512       enddo
 513       rg = 0.0d0
 514       do i = nnt, nct
 515         do j=1,3
 516          rg = rg + (c(j,i)-cen(j))**2
 517         enddo
 518       end do
 519       gyrate = sqrt(rg/dble(nct-nnt+1))
 520       return
 521       end
 522