source/unres/src_MD-M/csa.f

   1       subroutine make_array
   2       implicit real*8 (a-h,o-z)
   3       include 'DIMENSIONS'
   4       include 'COMMON.IOUNITS'
   5       include 'COMMON.CHAIN'
   6       include 'COMMON.INTERACT'
   7       include 'COMMON.CSA'
   8
   9 ccccccccccccccccccccccccc
  10 c Level-2: group
  11 ccccccccccccccccccccccccc
  12
  13       indg=0
  14       do k=1,numch
  15 ccccccccccccccccccccccccccccccccccccccccc
  16 ! Groups the THETAs and the GAMMAs
  17        do j=2,nres-1
  18          indg=indg+1
  19          if (j.lt.nres-1) then
  20            ngroup(indg)=2
  21          else
  22            ngroup(indg)=1
  23          endif
  24          do i=1,ngroup(indg)
  25           igroup(1,i,indg)=i
  26           igroup(2,i,indg)=j
  27           igroup(3,i,indg)=k
  28          enddo
  29        enddo
  30 ccccccccccccccccccccccccccccccccccccccccc
  31       enddo
  32 ! Groups the ALPHAs and the BETAs
  33       do k=1,numch
  34        do j=2,nres-1
  35         if(itype(j).ne.10) then
  36          indg=indg+1
  37          ngroup(indg)=2
  38          do i=1,ngroup(indg)
  39           igroup(1,i,indg)=i+2
  40           igroup(2,i,indg)=j
  41           igroup(3,i,indg)=k
  42          enddo
  43         endif
  44        enddo
  45       enddo
  46
  47       ntotgr=indg
  48       write(iout,*)
  49       write(iout,*) "# of groups: ",ntotgr
  50       do i=1,ntotgr
  51        write(iout,41) i,ngroup(i),((igroup(k,j,i),k=1,3),j=1,ngroup(i))
  52       enddo
  53 !      close(iout)
  54
  55    40 format(i3,3x,3i3)
  56    41 format(2i3,3x,6(3i3,2x))
  57
  58       return
  59       end
  60 ccccccccccccccccccccccccccccccccccccccccccccccccc
  61 ccccccccccccccccccccccccccccccccccccccccccccccccc
  62       subroutine make_ranvar(n,m,idum)
  63       implicit real*8 (a-h,o-z)
  64       include 'DIMENSIONS'
  65       include 'COMMON.IOUNITS'
  66       include 'COMMON.CHAIN'
  67       include 'COMMON.VAR'
  68       include 'COMMON.BANK'
  69 c al      m=0
  70       print *,'HOHOHOHO Make_RanVar!!!!!',n,m
  71       itrial=0
  72       do while(m.lt.n .and. itrial.le.10000)
  73         itrial=itrial+1
  74         jeden=1
  75         call gen_rand_conf(jeden,*10)
  76 !        call intout
  77         m=m+1
  78         do j=2,nres-1
  79           dihang_in(1,j,1,m)=theta(j+1)
  80           dihang_in(2,j,1,m)=phi(j+2)
  81           dihang_in(3,j,1,m)=alph(j)
  82           dihang_in(4,j,1,m)=omeg(j)
  83         enddo
  84         dihang_in(2,nres-1,1,m)=0.0d0
  85         goto 20
  86   10    write (iout,*) 'Failed to generate conformation #',m+1,
  87      &   ' itrial=',itrial
  88   20    continue
  89       enddo
  90       print *,'Make_RanVar!!!!! m=',m,' itrial=',itrial
  91
  92       return
  93       end
  94 ccccccccccccccccccccccccccccccccccccccccccccccccc
  95 ccccccccccccccccccccccccccccccccccccccccccccccccc
  96       subroutine make_ranvar_reg(n,idum)
  97       implicit real*8 (a-h,o-z)
  98       include 'DIMENSIONS'
  99       include 'COMMON.IOUNITS'
 100       include 'COMMON.CHAIN'
 101       include 'COMMON.VAR'
 102       include 'COMMON.BANK'
 103       include 'COMMON.GEO'
 104       m=0
 105       print *,'HOHOHOHO Make_RanVar!!!!!'
 106       itrial=0
 107       do while(m.lt.n .and. itrial.le.10000)
 108         itrial=itrial+1
 109         jeden=1
 110         call gen_rand_conf(jeden,*10)
 111 !        call intout
 112         m=m+1
 113         do j=2,nres-1
 114           dihang_in(1,j,1,m)=theta(j+1)
 115           dihang_in(2,j,1,m)=phi(j+2)
 116           dihang_in(3,j,1,m)=alph(j)
 117           dihang_in(4,j,1,m)=omeg(j)
 118           if(m.le.n*0.1) then
 119            dihang_in(1,j,1,m)=90.0*deg2rad
 120            dihang_in(2,j,1,m)=50.0*deg2rad
 121           endif
 122         enddo
 123         dihang_in(2,nres-1,1,m)=0.0d0
 124         goto 20
 125   10    write (iout,*) 'Failed to generate conformation #',m+1,
 126      &   ' itrial=',itrial
 127   20    continue
 128       enddo
 129       print *,'Make_RanVar!!!!! m=',m,' itrial=',itrial
 130
 131       return
 132       end
 133 ccccccccccccccccccccccccccccccccccccccccccccccccc
 134 ccccccccccccccccccccccccccccccccccccccccccccccccc
 135       subroutine from_pdb(n,idum)
 136 c This subroutine stores the UNRES int variables generated from
 137 c subroutine readpdb into the 1st conformation of in dihang_in.
 138 c Subsequent n-1 conformations of dihang_in have identical values
 139 c of theta and phi as the 1st conformation but random values for
 140 c alph and omeg.
 141 c The array cref (also generated from subroutine readpdb) is stored
 142 c to crefjlee to be used for rmsd calculation in CSA, if necessary.
 143       implicit real*8 (a-h,o-z)
 144       include 'DIMENSIONS'
 145       include 'COMMON.IOUNITS'
 146       include 'COMMON.CHAIN'
 147       include 'COMMON.VAR'
 148       include 'COMMON.BANK'
 149       include 'COMMON.GEO'
 150
 151       m=1
 152       do j=2,nres-1
 153         dihang_in(1,j,1,m)=theta(j+1)
 154         dihang_in(2,j,1,m)=phi(j+2)
 155         dihang_in(3,j,1,m)=alph(j)
 156         dihang_in(4,j,1,m)=omeg(j)
 157       enddo
 158       dihang_in(2,nres-1,1,k)=0.0d0
 159
 160       do m=2,n
 161        do k=2,nres-1
 162         dihang_in(1,k,1,m)=dihang_in(1,k,1,1)
 163         dihang_in(2,k,1,m)=dihang_in(2,k,1,1)
 164         if(dabs(dihang_in(3,k,1,1)).gt.1.d-6) then
 165          dihang_in(3,k,1,m)=90.d0*ran1(idum)+90.d0
 166          dihang_in(3,k,1,m)=dihang_in(3,k,1,m)*deg2rad
 167         endif
 168         if(dabs(dihang_in(4,k,1,1)).gt.1.d-6) then
 169          dihang_in(4,k,1,m)=360.d0*ran1(idum)-180.d0
 170          dihang_in(4,k,1,m)=dihang_in(4,k,1,m)*deg2rad
 171         endif
 172        enddo
 173       enddo
 174
 175 c Store cref to crefjlee (they are in COMMON.CHAIN).
 176       do k=1,2*nres
 177        do kk=1,3
 178         kkk=1
 179         crefjlee(kk,k)=cref(kk,k,kkk)
 180        enddo
 181       enddo
 182
 183       open(icsa_native_int,file=csa_native_int,status="old")
 184       do m=1,n
 185          write(icsa_native_int,*) m,e
 186          write(icsa_native_int,200)
 187      &    (dihang_in(1,k,1,m)*rad2deg,k=2,nres-1)
 188          write(icsa_native_int,200)
 189      &    (dihang_in(2,k,1,m)*rad2deg,k=2,nres-2)
 190          write(icsa_native_int,200)
 191      &    (dihang_in(3,k,1,m)*rad2deg,k=2,nres-1)
 192          write(icsa_native_int,200)
 193      &    (dihang_in(4,k,1,m)*rad2deg,k=2,nres-1)
 194       enddo
 195
 196       do k=1,nres
 197        write(icsa_native_int,200) (crefjlee(i,k),i=1,3)
 198       enddo
 199       close(icsa_native_int)
 200
 201   200 format (8f10.4)
 202
 203       return
 204       end
 205 ccccccccccccccccccccccccccccccccccccccccccccccccc
 206 ccccccccccccccccccccccccccccccccccccccccccccccccc
 207       subroutine from_int(n,mm,idum)
 208       implicit real*8 (a-h,o-z)
 209       include 'DIMENSIONS'
 210       include 'COMMON.IOUNITS'
 211       include 'COMMON.CHAIN'
 212       include 'COMMON.VAR'
 213       include 'COMMON.INTERACT'
 214       include 'COMMON.BANK'
 215       include 'COMMON.GEO'
 216       include 'COMMON.CONTACTS'
 217       integer ilen
 218       external ilen
 219       logical fail
 220       double precision energia(0:n_ene)
 221
 222       open(icsa_native_int,file=csa_native_int,status="old")
 223       read (icsa_native_int,*)
 224       call read_angles(icsa_native_int,*10)
 225       goto 11
 226    10 write (iout,'(2a)') "CHUJ NASTAPIL - error in ",
 227      &  csa_native_int(:ilen(csa_native_int))
 228    11 continue
 229       call intout
 230       do j=2,nres-1
 231         dihang_in(1,j,1,1)=theta(j+1)
 232         dihang_in(2,j,1,1)=phi(j+2)
 233         dihang_in(3,j,1,1)=alph(j)
 234         dihang_in(4,j,1,1)=omeg(j)
 235       enddo
 236       dihang_in(2,nres-1,1,1)=0.0d0
 237
 238 c         read(icsa_native_int,*) ind,e
 239 c         read(icsa_native_int,200) (dihang_in(1,k,1,1),k=2,nres-1)
 240 c         read(icsa_native_int,200) (dihang_in(2,k,1,1),k=2,nres-2)
 241 c         read(icsa_native_int,200) (dihang_in(3,k,1,1),k=2,nres-1)
 242 c         read(icsa_native_int,200) (dihang_in(4,k,1,1),k=2,nres-1)
 243 c         dihang_in(2,nres-1,1,1)=0.d0
 244
 245          maxsi=100
 246          maxcount_fail=100
 247
 248          do m=mm+2,n
 249 c          do k=2,nres-1
 250 c           dihang_in(1,k,1,m)=dihang_in(1,k,1,1)
 251 c           dihang_in(2,k,1,m)=dihang_in(2,k,1,1)
 252 c           if(abs(dihang_in(3,k,1,1)).gt.1.d-3) then
 253 c            dihang_in(3,k,1,m)=90.d0*ran1(idum)+90.d0
 254 c           endif
 255 c           if(abs(dihang_in(4,k,1,1)).gt.1.d-3) then
 256 c            dihang_in(4,k,1,m)=360.d0*ran1(idum)-180.d0
 257 c           endif
 258 c          enddo
 259 c           call intout
 260            fail=.true.
 261
 262            icount_fail=0
 263
 264            DO WHILE (FAIL .AND. ICOUNT_FAIL .LE. MAXCOUNT_FAIL)
 265
 266            do i=nnt,nct
 267              if (itype(i).ne.10) then
 268 cd             print *,'i=',i,' itype=',itype(i),' theta=',theta(i+1)
 269                fail=.true.
 270                ii=0
 271                do while (fail .and. ii .le. maxsi)
 272                  call gen_side(itype(i),theta(i+1),alph(i),omeg(i),fail)
 273                  ii = ii+1
 274                enddo
 275              endif
 276            enddo
 277            call chainbuild
 278            call etotal(energia(0))
 279            fail = (energia(0).ge.1.0d20)
 280            icount_fail=icount_fail+1
 281
 282            ENDDO
 283
 284            if (icount_fail.gt.maxcount_fail) then
 285              write (iout,*)
 286      &       'Failed to generate non-overlaping near-native conf.',
 287      &       m
 288            endif
 289
 290            do j=2,nres-1
 291              dihang_in(1,j,1,m)=theta(j+1)
 292              dihang_in(2,j,1,m)=phi(j+2)
 293              dihang_in(3,j,1,m)=alph(j)
 294              dihang_in(4,j,1,m)=omeg(j)
 295            enddo
 296            dihang_in(2,nres-1,1,m)=0.0d0
 297          enddo
 298
 299 c      do m=1,n
 300 c        write(icsa_native_int,*) m,e
 301 c         write(icsa_native_int,200) (dihang_in(1,k,1,m),k=2,nres-1)
 302 c         write(icsa_native_int,200) (dihang_in(2,k,1,m),k=2,nres-2)
 303 c         write(icsa_native_int,200) (dihang_in(3,k,1,m),k=2,nres-1)
 304 c         write(icsa_native_int,200) (dihang_in(4,k,1,m),k=2,nres-1)
 305 c      enddo
 306 c     close(icsa_native_int)
 307
 308 c      do m=mm+2,n
 309 c       do i=1,4
 310 c        do j=2,nres-1
 311 c         dihang_in(i,j,1,m)=dihang_in(i,j,1,m)*deg2rad
 312 c        enddo
 313 c       enddo
 314 c      enddo
 315
 316       call dihang_to_c(dihang_in(1,1,1,1))
 317
 318 c Store c to cref (they are in COMMON.CHAIN).
 319       do k=1,2*nres
 320        do kk=1,3
 321         crefjlee(kk,k)=c(kk,k)
 322        enddo
 323       enddo
 324
 325       call contact(.true.,ncont_ref,icont_ref,co)
 326
 327 c      do k=1,nres
 328 c       write(icsa_native_int,200) (crefjlee(i,k),i=1,3)
 329 c      enddo
 330       close(icsa_native_int)
 331
 332   200 format (8f10.4)
 333
 334       return
 335       end
 336 ccccccccccccccccccccccccccccccccccccccccccccccccc
 337 ccccccccccccccccccccccccccccccccccccccccccccccccc
 338       subroutine dihang_to_c(aarray)
 339       implicit real*8 (a-h,o-z)
 340       include 'DIMENSIONS'
 341       include 'COMMON.CSA'
 342       include 'COMMON.BANK'
 343       include 'COMMON.CHAIN'
 344       include 'COMMON.GEO'
 345       include 'COMMON.VAR'
 346
 347       dimension aarray(mxang,maxres,mxch)
 348
 349 c     do i=4,nres
 350 c      phi(i)=dihang_in(1,i-2,1,1)
 351 c     enddo
 352       do i=2,nres-1
 353        theta(i+1)=aarray(1,i,1)
 354        phi(i+2)=aarray(2,i,1)
 355        alph(i)=aarray(3,i,1)
 356        omeg(i)=aarray(4,i,1)
 357       enddo
 358
 359       call chainbuild
 360
 361       return
 362       end
 363 ccccccccccccccccccccccccccccccccccccccccccccccccc
 364 ccccccccccccccccccccccccccccccccccccccccccccccccc