source/unres/src_CSA/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_reg!!!!!'
 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         crefjlee(kk,k)=cref(kk,k)
 179        enddo
 180       enddo
 181
 182       open(icsa_native_int,file=csa_native_int,status="old")
 183       do m=1,n
 184          write(icsa_native_int,*) m,e
 185          write(icsa_native_int,200)
 186      &    (dihang_in(1,k,1,m)*rad2deg,k=2,nres-1)
 187          write(icsa_native_int,200)
 188      &    (dihang_in(2,k,1,m)*rad2deg,k=2,nres-2)
 189          write(icsa_native_int,200)
 190      &    (dihang_in(3,k,1,m)*rad2deg,k=2,nres-1)
 191          write(icsa_native_int,200)
 192      &    (dihang_in(4,k,1,m)*rad2deg,k=2,nres-1)
 193       enddo
 194
 195       do k=1,nres
 196        write(icsa_native_int,200) (crefjlee(i,k),i=1,3)
 197       enddo
 198       close(icsa_native_int)
 199
 200   200 format (8f10.4)
 201
 202       return
 203       end
 204 ccccccccccccccccccccccccccccccccccccccccccccccccc
 205 ccccccccccccccccccccccccccccccccccccccccccccccccc
 206       subroutine from_int(n,mm,idum)
 207       implicit real*8 (a-h,o-z)
 208       include 'DIMENSIONS'
 209       include 'COMMON.IOUNITS'
 210       include 'COMMON.CHAIN'
 211       include 'COMMON.VAR'
 212       include 'COMMON.INTERACT'
 213       include 'COMMON.BANK'
 214       include 'COMMON.GEO'
 215       include 'COMMON.CONTACTS'
 216 #ifdef MOMENT
 217       include 'COMMON.CONTACTS.MOMENT'
 218 #endif
 219       integer ilen
 220       external ilen
 221       logical fail
 222       double precision energia(0:n_ene)
 223
 224       open(icsa_native_int,file=csa_native_int,status="old")
 225       read (icsa_native_int,*)
 226       call read_angles(icsa_native_int,*10)
 227       goto 11
 228    10 write (iout,'(2a)') "CHUJ NASTAPIL - error in ",
 229      &  csa_native_int(:ilen(csa_native_int))
 230    11 continue
 231       call intout
 232       do j=2,nres-1
 233         dihang_in(1,j,1,1)=theta(j+1)
 234         dihang_in(2,j,1,1)=phi(j+2)
 235         dihang_in(3,j,1,1)=alph(j)
 236         dihang_in(4,j,1,1)=omeg(j)
 237       enddo
 238       dihang_in(2,nres-1,1,1)=0.0d0
 239
 240 c         read(icsa_native_int,*) ind,e
 241 c         read(icsa_native_int,200) (dihang_in(1,k,1,1),k=2,nres-1)
 242 c         read(icsa_native_int,200) (dihang_in(2,k,1,1),k=2,nres-2)
 243 c         read(icsa_native_int,200) (dihang_in(3,k,1,1),k=2,nres-1)
 244 c         read(icsa_native_int,200) (dihang_in(4,k,1,1),k=2,nres-1)
 245 c         dihang_in(2,nres-1,1,1)=0.d0
 246
 247          maxsi=100
 248          maxcount_fail=100
 249
 250          do m=mm+2,n
 251 c          do k=2,nres-1
 252 c           dihang_in(1,k,1,m)=dihang_in(1,k,1,1)
 253 c           dihang_in(2,k,1,m)=dihang_in(2,k,1,1)
 254 c           if(abs(dihang_in(3,k,1,1)).gt.1.d-3) then
 255 c            dihang_in(3,k,1,m)=90.d0*ran1(idum)+90.d0
 256 c           endif
 257 c           if(abs(dihang_in(4,k,1,1)).gt.1.d-3) then
 258 c            dihang_in(4,k,1,m)=360.d0*ran1(idum)-180.d0
 259 c           endif
 260 c          enddo
 261 c           call intout
 262            fail=.true.
 263
 264            icount_fail=0
 265
 266            DO WHILE (FAIL .AND. ICOUNT_FAIL .LE. MAXCOUNT_FAIL)
 267
 268            do i=nnt,nct
 269              if (itype(i).ne.10) then
 270 cd             print *,'i=',i,' itype=',itype(i),' theta=',theta(i+1)
 271                fail=.true.
 272                ii=0
 273                do while (fail .and. ii .le. maxsi)
 274                  call gen_side(itype(i),theta(i+1),alph(i),omeg(i),fail)
 275                  ii = ii+1
 276                enddo
 277              endif
 278            enddo
 279            call chainbuild
 280            call etotal(energia(0))
 281            fail = (energia(0).ge.1.0d20)
 282            icount_fail=icount_fail+1
 283
 284            ENDDO
 285
 286            if (icount_fail.gt.maxcount_fail) then
 287              write (iout,*)
 288      &       'Failed to generate non-overlaping near-native conf.',
 289      &       m
 290            endif
 291
 292            do j=2,nres-1
 293              dihang_in(1,j,1,m)=theta(j+1)
 294              dihang_in(2,j,1,m)=phi(j+2)
 295              dihang_in(3,j,1,m)=alph(j)
 296              dihang_in(4,j,1,m)=omeg(j)
 297            enddo
 298            dihang_in(2,nres-1,1,m)=0.0d0
 299          enddo
 300
 301 c      do m=1,n
 302 c        write(icsa_native_int,*) m,e
 303 c         write(icsa_native_int,200) (dihang_in(1,k,1,m),k=2,nres-1)
 304 c         write(icsa_native_int,200) (dihang_in(2,k,1,m),k=2,nres-2)
 305 c         write(icsa_native_int,200) (dihang_in(3,k,1,m),k=2,nres-1)
 306 c         write(icsa_native_int,200) (dihang_in(4,k,1,m),k=2,nres-1)
 307 c      enddo
 308 c     close(icsa_native_int)
 309
 310 c      do m=mm+2,n
 311 c       do i=1,4
 312 c        do j=2,nres-1
 313 c         dihang_in(i,j,1,m)=dihang_in(i,j,1,m)*deg2rad
 314 c        enddo
 315 c       enddo
 316 c      enddo
 317
 318       call dihang_to_c(dihang_in(1,1,1,1))
 319
 320 c Store c to cref (they are in COMMON.CHAIN).
 321       do k=1,2*nres
 322        do kk=1,3
 323         crefjlee(kk,k)=c(kk,k)
 324        enddo
 325       enddo
 326
 327       call contact(.true.,ncont_ref,icont_ref,co)
 328
 329 c      do k=1,nres
 330 c       write(icsa_native_int,200) (crefjlee(i,k),i=1,3)
 331 c      enddo
 332       close(icsa_native_int)
 333
 334   200 format (8f10.4)
 335
 336       return
 337       end
 338 ccccccccccccccccccccccccccccccccccccccccccccccccc
 339 ccccccccccccccccccccccccccccccccccccccccccccccccc
 340       subroutine dihang_to_c(aarray)
 341       implicit real*8 (a-h,o-z)
 342       include 'DIMENSIONS'
 343       include 'COMMON.CSA'
 344       include 'COMMON.BANK'
 345       include 'COMMON.CHAIN'
 346       include 'COMMON.GEO'
 347       include 'COMMON.VAR'
 348
 349       dimension aarray(mxang,maxres,mxch)
 350
 351 c     do i=4,nres
 352 c      phi(i)=dihang_in(1,i-2,1,1)
 353 c     enddo
 354       do i=2,nres-1
 355        theta(i+1)=aarray(1,i,1)
 356        phi(i+2)=aarray(2,i,1)
 357        alph(i)=aarray(3,i,1)
 358        omeg(i)=aarray(4,i,1)
 359       enddo
 360
 361       call chainbuild
 362
 363       return
 364       end
 365 ccccccccccccccccccccccccccccccccccccccccccccccccc
 366 ccccccccccccccccccccccccccccccccccccccccccccccccc