source/unres/src_MD/parmread.F

   1       subroutine parmread
   2 C
   3 C Read the parameters of the probability distributions of the virtual-bond
   4 C valence angles and the side chains and energy parameters.
   5 C
   6 C Important! Energy-term weights ARE NOT read here; they are read from the
   7 C main input file instead, because NO defaults have yet been set for these
   8 C parameters.
   9 C
  10       implicit real*8 (a-h,o-z)
  11       include 'DIMENSIONS'
  12 #ifdef MPI
  13       include "mpif.h"
  14       integer IERROR
  15 #endif
  16       include 'COMMON.IOUNITS'
  17       include 'COMMON.CHAIN'
  18       include 'COMMON.INTERACT'
  19       include 'COMMON.GEO'
  20       include 'COMMON.LOCAL'
  21       include 'COMMON.TORSION'
  22       include 'COMMON.SCCOR'
  23       include 'COMMON.SCROT'
  24       include 'COMMON.FFIELD'
  25       include 'COMMON.NAMES'
  26       include 'COMMON.SBRIDGE'
  27       include 'COMMON.MD'
  28       include 'COMMON.SETUP'
  29       character*1 t1,t2,t3
  30       character*1 onelett(4) /"G","A","P","D"/
  31       logical lprint,LaTeX
  32       dimension blower(3,3,maxlob)
  33       dimension b(13)
  34       character*3 lancuch,ucase
  35 C
  36 C For printing parameters after they are read set the following in the UNRES
  37 C C-shell script:
  38 C
  39 C setenv PRINT_PARM YES
  40 C
  41 C To print parameters in LaTeX format rather than as ASCII tables:
  42 C
  43 C setenv LATEX YES
  44 C
  45       call getenv_loc("PRINT_PARM",lancuch)
  46       lprint = (ucase(lancuch).eq."YES" .or. ucase(lancuch).eq."Y")
  47       call getenv_loc("LATEX",lancuch)
  48       LaTeX = (ucase(lancuch).eq."YES" .or. ucase(lancuch).eq."Y")
  49 C
  50       dwa16=2.0d0**(1.0d0/6.0d0)
  51       itypro=20
  52 C Assign virtual-bond length
  53       vbl=3.8D0
  54       vblinv=1.0D0/vbl
  55       vblinv2=vblinv*vblinv
  56 c
  57 c Read the virtual-bond parameters, masses, and moments of inertia
  58 c and Stokes' radii of the peptide group and side chains
  59 c
  60 #ifdef CRYST_BOND
  61       read (ibond,*) vbldp0,akp,mp,ip,pstok
  62       do i=1,ntyp
  63         nbondterm(i)=1
  64         read (ibond,*) vbldsc0(1,i),aksc(1,i),msc(i),isc(i),restok(i)
  65         dsc(i) = vbldsc0(1,i)
  66         if (i.eq.10) then
  67           dsc_inv(i)=0.0D0
  68         else
  69           dsc_inv(i)=1.0D0/dsc(i)
  70         endif
  71       enddo
  72 #else
  73       read (ibond,*) junk,vbldp0,akp,rjunk,mp,ip,pstok
  74       do i=1,ntyp
  75         read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i),
  76      &   j=1,nbondterm(i)),msc(i),isc(i),restok(i)
  77         dsc(i) = vbldsc0(1,i)
  78         if (i.eq.10) then
  79           dsc_inv(i)=0.0D0
  80         else
  81           dsc_inv(i)=1.0D0/dsc(i)
  82         endif
  83       enddo
  84 #endif
  85       if (lprint) then
  86         write(iout,'(/a/)')"Dynamic constants of the interaction sites:"
  87         write (iout,'(a10,a3,6a10)') 'Type','N','VBL','K','A0','mass',
  88      &   'inertia','Pstok'
  89         write(iout,'(a10,i3,6f10.5)') "p",1,vbldp0,akp,0.0d0,mp,ip,pstok
  90         do i=1,ntyp
  91           write (iout,'(a10,i3,6f10.5)') restyp(i),nbondterm(i),
  92      &      vbldsc0(1,i),aksc(1,i),abond0(1,i),msc(i),isc(i),restok(i)
  93           do j=2,nbondterm(i)
  94             write (iout,'(13x,3f10.5)')
  95      &        vbldsc0(j,i),aksc(j,i),abond0(j,i)
  96           enddo
  97         enddo
  98       endif
  99 #ifdef CRYST_THETA
 100 C
 101 C Read the parameters of the probability distribution/energy expression
 102 C of the virtual-bond valence angles theta
 103 C
 104       do i=1,ntyp
 105         read (ithep,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2),
 106      &    (bthet(j,i),j=1,2)
 107         read (ithep,*,err=111,end=111) (polthet(j,i),j=0,3)
 108         read (ithep,*,err=111,end=111) (gthet(j,i),j=1,3)
 109         read (ithep,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
 110         sigc0(i)=sigc0(i)**2
 111       enddo
 112       close (ithep)
 113       if (lprint) then
 114       if (.not.LaTeX) then
 115         write (iout,'(a)')
 116      &    'Parameters of the virtual-bond valence angles:'
 117         write (iout,'(/a/9x,5a/79(1h-))') 'Fourier coefficients:',
 118      & '    ATHETA0   ','         A1   ','        A2    ',
 119      & '        B1    ','         B2   '
 120         do i=1,ntyp
 121           write(iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,
 122      &        a0thet(i),(athet(j,i),j=1,2),(bthet(j,i),j=1,2)
 123         enddo
 124         write (iout,'(/a/9x,5a/79(1h-))')
 125      & 'Parameters of the expression for sigma(theta_c):',
 126      & '     ALPH0    ','      ALPH1   ','     ALPH2    ',
 127      & '     ALPH3    ','    SIGMA0C   '
 128         do i=1,ntyp
 129           write (iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,
 130      &      (polthet(j,i),j=0,3),sigc0(i)
 131         enddo
 132         write (iout,'(/a/9x,5a/79(1h-))')
 133      & 'Parameters of the second gaussian:',
 134      & '    THETA0    ','     SIGMA0   ','        G1    ',
 135      & '        G2    ','         G3   '
 136         do i=1,ntyp
 137           write (iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,theta0(i),
 138      &       sig0(i),(gthet(j,i),j=1,3)
 139         enddo
 140        else
 141         write (iout,'(a)')
 142      &    'Parameters of the virtual-bond valence angles:'
 143         write (iout,'(/a/9x,5a/79(1h-))')
 144      & 'Coefficients of expansion',
 145      & '     theta0   ','    a1*10^2   ','   a2*10^2    ',
 146      & '   b1*10^1    ','    b2*10^1   '
 147         do i=1,ntyp
 148           write(iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i),
 149      &        a0thet(i),(100*athet(j,i),j=1,2),(10*bthet(j,i),j=1,2)
 150         enddo
 151         write (iout,'(/a/9x,5a/79(1h-))')
 152      & 'Parameters of the expression for sigma(theta_c):',
 153      & ' alpha0       ','  alph1       ',' alph2        ',
 154      & ' alhp3        ','   sigma0c    '
 155         do i=1,ntyp
 156           write (iout,'(a3,1h&,2x,5(1pe12.3,1h&))') restyp(i),
 157      &      (polthet(j,i),j=0,3),sigc0(i)
 158         enddo
 159         write (iout,'(/a/9x,5a/79(1h-))')
 160      & 'Parameters of the second gaussian:',
 161      & '    theta0    ','  sigma0*10^2 ','      G1*10^-1',
 162      & '        G2    ','   G3*10^1    '
 163         do i=1,ntyp
 164           write (iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i),theta0(i),
 165      &       100*sig0(i),gthet(1,i)*0.1D0,gthet(2,i),gthet(3,i)*10.0D0
 166         enddo
 167       endif
 168       endif
 169 #else
 170 C
 171 C Read the parameters of Utheta determined from ab initio surfaces
 172 C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
 173 C
 174       read (ithep,*,err=111,end=111) nthetyp,ntheterm,ntheterm2,
 175      &  ntheterm3,nsingle,ndouble
 176       nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
 177       read (ithep,*,err=111,end=111) (ithetyp(i),i=1,ntyp1)
 178       do i=1,maxthetyp
 179         do j=1,maxthetyp
 180           do k=1,maxthetyp
 181             aa0thet(i,j,k)=0.0d0
 182             do l=1,ntheterm
 183               aathet(l,i,j,k)=0.0d0
 184             enddo
 185             do l=1,ntheterm2
 186               do m=1,nsingle
 187                 bbthet(m,l,i,j,k)=0.0d0
 188                 ccthet(m,l,i,j,k)=0.0d0
 189                 ddthet(m,l,i,j,k)=0.0d0
 190                 eethet(m,l,i,j,k)=0.0d0
 191               enddo
 192             enddo
 193             do l=1,ntheterm3
 194               do m=1,ndouble
 195                 do mm=1,ndouble
 196                  ffthet(mm,m,l,i,j,k)=0.0d0
 197                  ggthet(mm,m,l,i,j,k)=0.0d0
 198                 enddo
 199               enddo
 200             enddo
 201           enddo
 202         enddo
 203       enddo
 204       do i=1,nthetyp
 205         do j=1,nthetyp
 206           do k=1,nthetyp
 207             read (ithep,'(3a)',end=111,err=111) res1,res2,res3
 208             read (ithep,*,end=111,err=111) aa0thet(i,j,k)
 209             read (ithep,*,end=111,err=111)(aathet(l,i,j,k),l=1,ntheterm)
 210             read (ithep,*,end=111,err=111)
 211      &       ((bbthet(lll,ll,i,j,k),lll=1,nsingle),
 212      &        (ccthet(lll,ll,i,j,k),lll=1,nsingle),
 213      &        (ddthet(lll,ll,i,j,k),lll=1,nsingle),
 214      &        (eethet(lll,ll,i,j,k),lll=1,nsingle),ll=1,ntheterm2)
 215             read (ithep,*,end=111,err=111)
 216      &      (((ffthet(llll,lll,ll,i,j,k),ffthet(lll,llll,ll,i,j,k),
 217      &         ggthet(llll,lll,ll,i,j,k),ggthet(lll,llll,ll,i,j,k),
 218      &         llll=1,lll-1),lll=2,ndouble),ll=1,ntheterm3)
 219           enddo
 220         enddo
 221       enddo
 222 C
 223 C For dummy ends assign glycine-type coefficients of theta-only terms; the
 224 C coefficients of theta-and-gamma-dependent terms are zero.
 225 C
 226       do i=1,nthetyp
 227         do j=1,nthetyp
 228           do l=1,ntheterm
 229             aathet(l,i,j,nthetyp+1)=aathet(l,i,j,1)
 230             aathet(l,nthetyp+1,i,j)=aathet(l,1,i,j)
 231           enddo
 232           aa0thet(i,j,nthetyp+1)=aa0thet(i,j,1)
 233           aa0thet(nthetyp+1,i,j)=aa0thet(1,i,j)
 234         enddo
 235         do l=1,ntheterm
 236           aathet(l,nthetyp+1,i,nthetyp+1)=aathet(l,1,i,1)
 237         enddo
 238         aa0thet(nthetyp+1,i,nthetyp+1)=aa0thet(1,i,1)
 239       enddo
 240 C
 241 C Control printout of the coefficients of virtual-bond-angle potentials
 242 C
 243       if (lprint) then
 244         write (iout,'(//a)') 'Parameter of virtual-bond-angle potential'
 245         do i=1,nthetyp+1
 246           do j=1,nthetyp+1
 247             do k=1,nthetyp+1
 248               write (iout,'(//4a)')
 249      &         'Type ',onelett(i),onelett(j),onelett(k)
 250               write (iout,'(//a,10x,a)') " l","a[l]"
 251               write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k)
 252               write (iout,'(i2,1pe15.5)')
 253      &           (l,aathet(l,i,j,k),l=1,ntheterm)
 254             do l=1,ntheterm2
 255               write (iout,'(//2h m,4(9x,a,3h[m,,i1,1h]))')
 256      &          "b",l,"c",l,"d",l,"e",l
 257               do m=1,nsingle
 258                 write (iout,'(i2,4(1pe15.5))') m,
 259      &          bbthet(m,l,i,j,k),ccthet(m,l,i,j,k),
 260      &          ddthet(m,l,i,j,k),eethet(m,l,i,j,k)
 261               enddo
 262             enddo
 263             do l=1,ntheterm3
 264               write (iout,'(//3hm,n,4(6x,a,5h[m,n,,i1,1h]))')
 265      &          "f+",l,"f-",l,"g+",l,"g-",l
 266               do m=2,ndouble
 267                 do n=1,m-1
 268                   write (iout,'(i1,1x,i1,4(1pe15.5))') n,m,
 269      &              ffthet(n,m,l,i,j,k),ffthet(m,n,l,i,j,k),
 270      &              ggthet(n,m,l,i,j,k),ggthet(m,n,l,i,j,k)
 271                 enddo
 272               enddo
 273             enddo
 274           enddo
 275         enddo
 276       enddo
 277       call flush(iout)
 278       endif
 279       write (2,*) "Start reading THETA_PDB"
 280       do i=1,ntyp
 281         read (ithep_pdb,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2),
 282      &    (bthet(j,i),j=1,2)
 283         read (ithep_pdb,*,err=111,end=111) (polthet(j,i),j=0,3)
 284         read (ithep_pdb,*,err=111,end=111) (gthet(j,i),j=1,3)
 285         read (ithep_pdb,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
 286         sigc0(i)=sigc0(i)**2
 287       enddo
 288       write (2,*) "End reading THETA_PDB"
 289       close (ithep_pdb)
 290 #endif
 291       close(ithep)
 292 #ifdef CRYST_SC
 293 C
 294 C Read the parameters of the probability distribution/energy expression
 295 C of the side chains.
 296 C
 297       do i=1,ntyp
 298         read (irotam,'(3x,i3,f8.3)',end=112,err=112) nlob(i),dsc(i)
 299         if (i.eq.10) then
 300           dsc_inv(i)=0.0D0
 301         else
 302           dsc_inv(i)=1.0D0/dsc(i)
 303         endif
 304         if (i.ne.10) then
 305         do j=1,nlob(i)
 306           do k=1,3
 307             do l=1,3
 308               blower(l,k,j)=0.0D0
 309             enddo
 310           enddo
 311         enddo
 312         bsc(1,i)=0.0D0
 313         read(irotam,*,end=112,err=112)(censc(k,1,i),k=1,3),
 314      &    ((blower(k,l,1),l=1,k),k=1,3)
 315         do j=2,nlob(i)
 316           read (irotam,*,end=112,err=112) bsc(j,i)
 317           read (irotam,*,end=112,err=112) (censc(k,j,i),k=1,3),
 318      &                                 ((blower(k,l,j),l=1,k),k=1,3)
 319         enddo
 320         do j=1,nlob(i)
 321           do k=1,3
 322             do l=1,k
 323               akl=0.0D0
 324               do m=1,3
 325                 akl=akl+blower(k,m,j)*blower(l,m,j)
 326               enddo
 327               gaussc(k,l,j,i)=akl
 328               gaussc(l,k,j,i)=akl
 329             enddo
 330           enddo
 331         enddo
 332         endif
 333       enddo
 334       close (irotam)
 335       if (lprint) then
 336         write (iout,'(/a)') 'Parameters of side-chain local geometry'
 337         do i=1,ntyp
 338           nlobi=nlob(i)
 339           if (nlobi.gt.0) then
 340             if (LaTeX) then
 341               write (iout,'(/3a,i2,a,f8.3)') 'Residue type: ',restyp(i),
 342      &         ' # of gaussian lobes:',nlobi,' dsc:',dsc(i)
 343                write (iout,'(1h&,a,3(2h&&,f8.3,2h&&))')
 344      &                             'log h',(bsc(j,i),j=1,nlobi)
 345                write (iout,'(1h&,a,3(1h&,f8.3,1h&,f8.3,1h&,f8.3,1h&))')
 346      &        'x',((censc(k,j,i),k=1,3),j=1,nlobi)
 347               do k=1,3
 348                 write (iout,'(2h& ,5(2x,1h&,3(f7.3,1h&)))')
 349      &                 ((gaussc(k,l,j,i),l=1,3),j=1,nlobi)
 350               enddo
 351             else
 352               write (iout,'(/a,8x,i1,4(25x,i1))') 'Lobe:',(j,j=1,nlobi)
 353               write (iout,'(a,f10.4,4(16x,f10.4))')
 354      &                             'Center  ',(bsc(j,i),j=1,nlobi)
 355               write (iout,'(5(2x,3f8.4))') ((censc(k,j,i),k=1,3),
 356      &           j=1,nlobi)
 357               write (iout,'(a)')
 358             endif
 359           endif
 360         enddo
 361       endif
 362 #else
 363 C
 364 C Read scrot parameters for potentials determined from all-atom AM1 calculations
 365 C added by Urszula Kozlowska 07/11/2007
 366 C
 367       do i=1,ntyp
 368         read (irotam,*,end=112,err=112)
 369        if (i.eq.10) then
 370          read (irotam,*,end=112,err=112)
 371        else
 372          do j=1,65
 373            read(irotam,*,end=112,err=112) sc_parmin(j,i)
 374          enddo
 375        endif
 376       enddo
 377 C
 378 C Read the parameters of the probability distribution/energy expression
 379 C of the side chains.
 380 C
 381       do i=1,ntyp
 382         read (irotam_pdb,'(3x,i3,f8.3)',end=112,err=112) nlob(i),dsc(i)
 383         if (i.eq.10) then
 384           dsc_inv(i)=0.0D0
 385         else
 386           dsc_inv(i)=1.0D0/dsc(i)
 387         endif
 388         if (i.ne.10) then
 389         do j=1,nlob(i)
 390           do k=1,3
 391             do l=1,3
 392               blower(l,k,j)=0.0D0
 393             enddo
 394           enddo
 395         enddo
 396         bsc(1,i)=0.0D0
 397         read(irotam_pdb,*,end=112,err=112)(censc(k,1,i),k=1,3),
 398      &    ((blower(k,l,1),l=1,k),k=1,3)
 399         do j=2,nlob(i)
 400           read (irotam_pdb,*,end=112,err=112) bsc(j,i)
 401           read (irotam_pdb,*,end=112,err=112) (censc(k,j,i),k=1,3),
 402      &                                 ((blower(k,l,j),l=1,k),k=1,3)
 403         enddo
 404         do j=1,nlob(i)
 405           do k=1,3
 406             do l=1,k
 407               akl=0.0D0
 408               do m=1,3
 409                 akl=akl+blower(k,m,j)*blower(l,m,j)
 410               enddo
 411               gaussc(k,l,j,i)=akl
 412               gaussc(l,k,j,i)=akl
 413             enddo
 414           enddo
 415         enddo
 416         endif
 417       enddo
 418       close (irotam_pdb)
 419 #endif
 420       close(irotam)
 421
 422 #ifdef CRYST_TOR
 423 C
 424 C Read torsional parameters in old format
 425 C
 426       read (itorp,*,end=113,err=113) ntortyp,nterm_old
 427       if (lprint)write (iout,*) 'ntortyp,nterm',ntortyp,nterm_old
 428       read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
 429       do i=1,ntortyp
 430         do j=1,ntortyp
 431           read (itorp,'(a)')
 432           do k=1,nterm_old
 433             read (itorp,*,end=113,err=113) kk,v1(k,j,i),v2(k,j,i)
 434           enddo
 435         enddo
 436       enddo
 437       close (itorp)
 438       if (lprint) then
 439         write (iout,'(/a/)') 'Torsional constants:'
 440         do i=1,ntortyp
 441           do j=1,ntortyp
 442             write (iout,'(2i3,6f10.5)') i,j,(v1(k,i,j),k=1,nterm_old)
 443             write (iout,'(6x,6f10.5)') (v2(k,i,j),k=1,nterm_old)
 444           enddo
 445         enddo
 446       endif
 447 #else
 448 C
 449 C Read torsional parameters
 450 C
 451       read (itorp,*,end=113,err=113) ntortyp
 452       read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp)
 453 c      write (iout,*) 'ntortyp',ntortyp
 454       do i=1,ntortyp
 455         do j=1,ntortyp
 456           read (itorp,*,end=113,err=113) nterm(i,j),nlor(i,j)
 457           v0ij=0.0d0
 458           si=-1.0d0
 459           do k=1,nterm(i,j)
 460             read (itorp,*,end=113,err=113) kk,v1(k,i,j),v2(k,i,j)
 461             v0ij=v0ij+si*v1(k,i,j)
 462             si=-si
 463           enddo
 464           do k=1,nlor(i,j)
 465             read (itorp,*,end=113,err=113) kk,vlor1(k,i,j),
 466      &        vlor2(k,i,j),vlor3(k,i,j)
 467             v0ij=v0ij+vlor1(k,i,j)/(1+vlor3(k,i,j)**2)
 468           enddo
 469           v0(i,j)=v0ij
 470         enddo
 471       enddo
 472       close (itorp)
 473       if (lprint) then
 474         write (iout,'(/a/)') 'Torsional constants:'
 475         do i=1,ntortyp
 476           do j=1,ntortyp
 477             write (iout,*) 'ityp',i,' jtyp',j
 478             write (iout,*) 'Fourier constants'
 479             do k=1,nterm(i,j)
 480               write (iout,'(2(1pe15.5))') v1(k,i,j),v2(k,i,j)
 481             enddo
 482             write (iout,*) 'Lorenz constants'
 483             do k=1,nlor(i,j)
 484               write (iout,'(3(1pe15.5))')
 485      &         vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j)
 486             enddo
 487           enddo
 488         enddo
 489       endif
 490 C
 491 C 6/23/01 Read parameters for double torsionals
 492 C
 493       do i=1,ntortyp
 494         do j=1,ntortyp
 495           do k=1,ntortyp
 496             read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
 497             if (t1.ne.onelett(i) .or. t2.ne.onelett(j)
 498      &        .or. t3.ne.onelett(k)) then
 499               write (iout,*) "Error in double torsional parameter file",
 500      &         i,j,k,t1,t2,t3
 501 #ifdef MPI
 502               call MPI_Finalize(Ierror)
 503 #endif
 504                stop "Error in double torsional parameter file"
 505             endif
 506             read (itordp,*,end=114,err=114) ntermd_1(i,j,k),
 507      &         ntermd_2(i,j,k)
 508             read (itordp,*,end=114,err=114) (v1c(1,l,i,j,k),l=1,
 509      &         ntermd_1(i,j,k))
 510             read (itordp,*,end=114,err=114) (v1s(1,l,i,j,k),l=1,
 511      &         ntermd_1(i,j,k))
 512             read (itordp,*,end=114,err=114) (v1c(2,l,i,j,k),l=1,
 513      &         ntermd_1(i,j,k))
 514             read (itordp,*,end=114,err=114) (v1s(2,l,i,j,k),l=1,
 515      &         ntermd_1(i,j,k))
 516             read (itordp,*,end=114,err=114) ((v2c(l,m,i,j,k),
 517      &         v2c(m,l,i,j,k),v2s(l,m,i,j,k),v2s(m,l,i,j,k),
 518      &         m=1,l-1),l=1,ntermd_2(i,j,k))
 519           enddo
 520         enddo
 521       enddo
 522       if (lprint) then
 523       write (iout,*)
 524       write (iout,*) 'Constants for double torsionals'
 525       do i=1,ntortyp
 526         do j=1,ntortyp
 527           do k=1,ntortyp
 528             write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k,
 529      &        ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k)
 530             write (iout,*)
 531             write (iout,*) 'Single angles:'
 532             do l=1,ntermd_1(i,j,k)
 533               write (iout,'(i5,2f10.5,5x,2f10.5)') l,
 534      &           v1c(1,l,i,j,k),v1s(1,l,i,j,k),
 535      &           v1c(2,l,i,j,k),v1s(2,l,i,j,k)
 536             enddo
 537             write (iout,*)
 538             write (iout,*) 'Pairs of angles:'
 539             write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
 540             do l=1,ntermd_2(i,j,k)
 541               write (iout,'(i5,20f10.5)')
 542      &         l,(v2c(l,m,i,j,k),m=1,ntermd_2(i,j,k))
 543             enddo
 544             write (iout,*)
 545             write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k))
 546             do l=1,ntermd_2(i,j,k)
 547               write (iout,'(i5,20f10.5)')
 548      &         l,(v2s(l,m,i,j,k),m=1,ntermd_2(i,j,k))
 549             enddo
 550             write (iout,*)
 551           enddo
 552         enddo
 553       enddo
 554       endif
 555 #endif
 556 C Read of Side-chain backbone correlation parameters
 557 C Modified 11 May 2012 by Adasko
 558 CCC
 559 C
 560       read (isccor,*,end=1113,err=1113) nsccortyp
 561       read (isccor,*,end=1113,err=1113) (isccortyp(i),i=1,ntyp)
 562 c      write (iout,*) 'ntortyp',ntortyp
 563       maxinter=3
 564 cc maxinter is maximum interaction sites
 565       do l=1,maxinter
 566       do i=1,nsccortyp
 567         do j=1,nsccortyp
 568           read (isccor,*,end=1113,err=1113) nterm_sccor(i,j),
 569      &             nlor_sccor(i,j)
 570           v0ijsccor=0.0d0
 571           si=-1.0d0
 572
 573           do k=1,nterm_sccor(i,j)
 574             read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j)
 575      &    ,v2sccor(k,l,i,j)
 576             v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
 577             si=-si
 578           enddo
 579           do k=1,nlor_sccor(i,j)
 580             read (isccor,*,end=1113,err=1113) kk,vlor1sccor(k,i,j),
 581      &        vlor2sccor(k,i,j),vlor3sccor(k,i,j)
 582             v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
 583      &(1+vlor3sccor(k,i,j)**2)
 584           enddo
 585           v0sccor(i,j)=v0ijsccor
 586         enddo
 587       enddo
 588       enddo
 589       close (isccor)
 590
 591       if (lprint) then
 592         write (iout,'(/a/)') 'Torsional constants:'
 593         do i=1,nsccortyp
 594           do j=1,nsccortyp
 595             write (iout,*) 'ityp',i,' jtyp',j
 596             write (iout,*) 'Fourier constants'
 597             do k=1,nterm_sccor(i,j)
 598       write (iout,'(2(1pe15.5))') v1sccor(k,l,i,j),v2sccor(k,l,i,j)
 599             enddo
 600             write (iout,*) 'Lorenz constants'
 601             do k=1,nlor_sccor(i,j)
 602               write (iout,'(3(1pe15.5))')
 603      &         vlor1sccor(k,i,j),vlor2sccor(k,i,j),vlor3sccor(k,i,j)
 604             enddo
 605           enddo
 606         enddo
 607       endif
 608 C
 609 C
 610 C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local
 611 C         interaction energy of the Gly, Ala, and Pro prototypes.
 612 C
 613       if (lprint) then
 614         write (iout,*)
 615         write (iout,*) "Coefficients of the cumulants"
 616       endif
 617       read (ifourier,*) nloctyp
 618       do i=1,nloctyp
 619         read (ifourier,*,end=115,err=115)
 620         read (ifourier,*,end=115,err=115) (b(ii),ii=1,13)
 621         if (lprint) then
 622         write (iout,*) 'Type',i
 623         write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii),ii=1,13)
 624         endif
 625         B1(1,i)  = b(3)
 626         B1(2,i)  = b(5)
 627 c        b1(1,i)=0.0d0
 628 c        b1(2,i)=0.0d0
 629         B1tilde(1,i) = b(3)
 630         B1tilde(2,i) =-b(5)
 631 c        b1tilde(1,i)=0.0d0
 632 c        b1tilde(2,i)=0.0d0
 633         B2(1,i)  = b(2)
 634         B2(2,i)  = b(4)
 635 c        b2(1,i)=0.0d0
 636 c        b2(2,i)=0.0d0
 637         CC(1,1,i)= b(7)
 638         CC(2,2,i)=-b(7)
 639         CC(2,1,i)= b(9)
 640         CC(1,2,i)= b(9)
 641 c        CC(1,1,i)=0.0d0
 642 c        CC(2,2,i)=0.0d0
 643 c        CC(2,1,i)=0.0d0
 644 c        CC(1,2,i)=0.0d0
 645         Ctilde(1,1,i)=b(7)
 646         Ctilde(1,2,i)=b(9)
 647         Ctilde(2,1,i)=-b(9)
 648         Ctilde(2,2,i)=b(7)
 649 c        Ctilde(1,1,i)=0.0d0
 650 c        Ctilde(1,2,i)=0.0d0
 651 c        Ctilde(2,1,i)=0.0d0
 652 c        Ctilde(2,2,i)=0.0d0
 653         DD(1,1,i)= b(6)
 654         DD(2,2,i)=-b(6)
 655         DD(2,1,i)= b(8)
 656         DD(1,2,i)= b(8)
 657 c        DD(1,1,i)=0.0d0
 658 c        DD(2,2,i)=0.0d0
 659 c        DD(2,1,i)=0.0d0
 660 c        DD(1,2,i)=0.0d0
 661         Dtilde(1,1,i)=b(6)
 662         Dtilde(1,2,i)=b(8)
 663         Dtilde(2,1,i)=-b(8)
 664         Dtilde(2,2,i)=b(6)
 665 c        Dtilde(1,1,i)=0.0d0
 666 c        Dtilde(1,2,i)=0.0d0
 667 c        Dtilde(2,1,i)=0.0d0
 668 c        Dtilde(2,2,i)=0.0d0
 669         EE(1,1,i)= b(10)+b(11)
 670         EE(2,2,i)=-b(10)+b(11)
 671         EE(2,1,i)= b(12)-b(13)
 672         EE(1,2,i)= b(12)+b(13)
 673 c        ee(1,1,i)=1.0d0
 674 c        ee(2,2,i)=1.0d0
 675 c        ee(2,1,i)=0.0d0
 676 c        ee(1,2,i)=0.0d0
 677 c        ee(2,1,i)=ee(1,2,i)
 678       enddo
 679       if (lprint) then
 680       do i=1,nloctyp
 681         write (iout,*) 'Type',i
 682         write (iout,*) 'B1'
 683         write(iout,*) B1(1,i),B1(2,i)
 684         write (iout,*) 'B2'
 685         write(iout,*) B2(1,i),B2(2,i)
 686         write (iout,*) 'CC'
 687         do j=1,2
 688           write (iout,'(2f10.5)') CC(j,1,i),CC(j,2,i)
 689         enddo
 690         write(iout,*) 'DD'
 691         do j=1,2
 692           write (iout,'(2f10.5)') DD(j,1,i),DD(j,2,i)
 693         enddo
 694         write(iout,*) 'EE'
 695         do j=1,2
 696           write (iout,'(2f10.5)') EE(j,1,i),EE(j,2,i)
 697         enddo
 698       enddo
 699       endif
 700 C
 701 C Read electrostatic-interaction parameters
 702 C
 703       if (lprint) then
 704         write (iout,*)
 705         write (iout,'(/a)') 'Electrostatic interaction constants:'
 706         write (iout,'(1x,a,1x,a,10x,a,11x,a,11x,a,11x,a)')
 707      &            'IT','JT','APP','BPP','AEL6','AEL3'
 708       endif
 709       read (ielep,*,end=116,err=116) ((epp(i,j),j=1,2),i=1,2)
 710       read (ielep,*,end=116,err=116) ((rpp(i,j),j=1,2),i=1,2)
 711       read (ielep,*,end=116,err=116) ((elpp6(i,j),j=1,2),i=1,2)
 712       read (ielep,*,end=116,err=116) ((elpp3(i,j),j=1,2),i=1,2)
 713       close (ielep)
 714       do i=1,2
 715         do j=1,2
 716         rri=rpp(i,j)**6
 717         app (i,j)=epp(i,j)*rri*rri
 718         bpp (i,j)=-2.0D0*epp(i,j)*rri
 719         ael6(i,j)=elpp6(i,j)*4.2D0**6
 720         ael3(i,j)=elpp3(i,j)*4.2D0**3
 721         if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
 722      &                    ael6(i,j),ael3(i,j)
 723         enddo
 724       enddo
 725 C
 726 C Read side-chain interaction parameters.
 727 C
 728       read (isidep,*,end=117,err=117) ipot,expon
 729       if (ipot.lt.1 .or. ipot.gt.5) then
 730         write (iout,'(2a)') 'Error while reading SC interaction',
 731      &               'potential file - unknown potential type.'
 732 #ifdef MPI
 733         call MPI_Finalize(Ierror)
 734 #endif
 735         stop
 736       endif
 737       expon2=expon/2
 738       if(me.eq.king)
 739      & write(iout,'(/3a,2i3)') 'Potential is ',potname(ipot),
 740      & ', exponents are ',expon,2*expon
 741       goto (10,20,30,30,40) ipot
 742 C----------------------- LJ potential ---------------------------------
 743    10 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
 744      &   (sigma0(i),i=1,ntyp)
 745       if (lprint) then
 746         write (iout,'(/a/)') 'Parameters of the LJ potential:'
 747         write (iout,'(a/)') 'The epsilon array:'
 748         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
 749         write (iout,'(/a)') 'One-body parameters:'
 750         write (iout,'(a,4x,a)') 'residue','sigma'
 751         write (iout,'(a3,6x,f10.5)') (restyp(i),sigma0(i),i=1,ntyp)
 752       endif
 753       goto 50
 754 C----------------------- LJK potential --------------------------------
 755    20 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
 756      &  (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp)
 757       if (lprint) then
 758         write (iout,'(/a/)') 'Parameters of the LJK potential:'
 759         write (iout,'(a/)') 'The epsilon array:'
 760         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
 761         write (iout,'(/a)') 'One-body parameters:'
 762         write (iout,'(a,4x,2a)') 'residue','   sigma  ','    r0    '
 763         write (iout,'(a3,6x,2f10.5)') (restyp(i),sigma0(i),rr0(i),
 764      &        i=1,ntyp)
 765       endif
 766       goto 50
 767 C---------------------- GB or BP potential -----------------------------
 768    30 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
 769      &  (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip(i),i=1,ntyp),
 770      &  (alp(i),i=1,ntyp)
 771 C For the GB potential convert sigma'**2 into chi'
 772       if (ipot.eq.4) then
 773         do i=1,ntyp
 774           chip(i)=(chip(i)-1.0D0)/(chip(i)+1.0D0)
 775         enddo
 776       endif
 777       if (lprint) then
 778         write (iout,'(/a/)') 'Parameters of the BP potential:'
 779         write (iout,'(a/)') 'The epsilon array:'
 780         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
 781         write (iout,'(/a)') 'One-body parameters:'
 782         write (iout,'(a,4x,4a)') 'residue','   sigma  ','s||/s_|_^2',
 783      &       '    chip  ','    alph  '
 784         write (iout,'(a3,6x,4f10.5)') (restyp(i),sigma0(i),sigii(i),
 785      &                     chip(i),alp(i),i=1,ntyp)
 786       endif
 787       goto 50
 788 C--------------------- GBV potential -----------------------------------
 789    40 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
 790      &  (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp),(sigii(i),i=1,ntyp),
 791      &  (chip(i),i=1,ntyp),(alp(i),i=1,ntyp)
 792       if (lprint) then
 793         write (iout,'(/a/)') 'Parameters of the GBV potential:'
 794         write (iout,'(a/)') 'The epsilon array:'
 795         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
 796         write (iout,'(/a)') 'One-body parameters:'
 797         write (iout,'(a,4x,5a)') 'residue','   sigma  ','    r0    ',
 798      &      's||/s_|_^2','    chip  ','    alph  '
 799         write (iout,'(a3,6x,5f10.5)') (restyp(i),sigma0(i),rr0(i),
 800      &           sigii(i),chip(i),alp(i),i=1,ntyp)
 801       endif
 802    50 continue
 803       close (isidep)
 804 C-----------------------------------------------------------------------
 805 C Calculate the "working" parameters of SC interactions.
 806       do i=2,ntyp
 807         do j=1,i-1
 808           eps(i,j)=eps(j,i)
 809         enddo
 810       enddo
 811       do i=1,ntyp
 812         do j=i,ntyp
 813           sigma(i,j)=dsqrt(sigma0(i)**2+sigma0(j)**2)
 814           sigma(j,i)=sigma(i,j)
 815           rs0(i,j)=dwa16*sigma(i,j)
 816           rs0(j,i)=rs0(i,j)
 817         enddo
 818       enddo
 819       if (lprint) write (iout,'(/a/10x,7a/72(1h-))')
 820      & 'Working parameters of the SC interactions:',
 821      & '     a    ','     b    ','   augm   ','  sigma ','   r0   ',
 822      & '  chi1   ','   chi2   '
 823       do i=1,ntyp
 824         do j=i,ntyp
 825           epsij=eps(i,j)
 826           if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
 827             rrij=sigma(i,j)
 828           else
 829             rrij=rr0(i)+rr0(j)
 830           endif
 831           r0(i,j)=rrij
 832           r0(j,i)=rrij
 833           rrij=rrij**expon
 834           epsij=eps(i,j)
 835           sigeps=dsign(1.0D0,epsij)
 836           epsij=dabs(epsij)
 837           aa(i,j)=epsij*rrij*rrij
 838           bb(i,j)=-sigeps*epsij*rrij
 839           aa(j,i)=aa(i,j)
 840           bb(j,i)=bb(i,j)
 841           if (ipot.gt.2) then
 842             sigt1sq=sigma0(i)**2
 843             sigt2sq=sigma0(j)**2
 844             sigii1=sigii(i)
 845             sigii2=sigii(j)
 846             ratsig1=sigt2sq/sigt1sq
 847             ratsig2=1.0D0/ratsig1
 848             chi(i,j)=(sigii1-1.0D0)/(sigii1+ratsig1)
 849             if (j.gt.i) chi(j,i)=(sigii2-1.0D0)/(sigii2+ratsig2)
 850             rsum_max=dsqrt(sigii1*sigt1sq+sigii2*sigt2sq)
 851           else
 852             rsum_max=sigma(i,j)
 853           endif
 854 c         if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
 855             sigmaii(i,j)=rsum_max
 856             sigmaii(j,i)=rsum_max
 857 c         else
 858 c           sigmaii(i,j)=r0(i,j)
 859 c           sigmaii(j,i)=r0(i,j)
 860 c         endif
 861 cd        write (iout,*) i,j,r0(i,j),sigma(i,j),rsum_max
 862           if ((ipot.eq.2 .or. ipot.eq.5) .and. r0(i,j).gt.rsum_max) then
 863             r_augm=sigma(i,j)*(rrij-sigma(i,j))/rrij
 864             augm(i,j)=epsij*r_augm**(2*expon)
 865 c           augm(i,j)=0.5D0**(2*expon)*aa(i,j)
 866             augm(j,i)=augm(i,j)
 867           else
 868             augm(i,j)=0.0D0
 869             augm(j,i)=0.0D0
 870           endif
 871           if (lprint) then
 872             write (iout,'(2(a3,2x),3(1pe10.3),5(0pf8.3))')
 873      &      restyp(i),restyp(j),aa(i,j),bb(i,j),augm(i,j),
 874      &      sigma(i,j),r0(i,j),chi(i,j),chi(j,i)
 875           endif
 876         enddo
 877       enddo
 878 #ifdef OLDSCP
 879 C
 880 C Define the SC-p interaction constants (hard-coded; old style)
 881 C
 882       do i=1,20
 883 C "Soft" SC-p repulsion (causes helices to be too flat, but facilitates
 884 C helix formation)
 885 c       aad(i,1)=0.3D0*4.0D0**12
 886 C Following line for constants currently implemented
 887 C "Hard" SC-p repulsion (gives correct turn spacing in helices)
 888         aad(i,1)=1.5D0*4.0D0**12
 889 c       aad(i,1)=0.17D0*5.6D0**12
 890         aad(i,2)=aad(i,1)
 891 C "Soft" SC-p repulsion
 892         bad(i,1)=0.0D0
 893 C Following line for constants currently implemented
 894 c       aad(i,1)=0.3D0*4.0D0**6
 895 C "Hard" SC-p repulsion
 896         bad(i,1)=3.0D0*4.0D0**6
 897 c       bad(i,1)=-2.0D0*0.17D0*5.6D0**6
 898         bad(i,2)=bad(i,1)
 899 c       aad(i,1)=0.0D0
 900 c       aad(i,2)=0.0D0
 901 c       bad(i,1)=1228.8D0
 902 c       bad(i,2)=1228.8D0
 903       enddo
 904 #else
 905 C
 906 C 8/9/01 Read the SC-p interaction constants from file
 907 C
 908       do i=1,ntyp
 909         read (iscpp,*,end=118,err=118) (eps_scp(i,j),rscp(i,j),j=1,2)
 910       enddo
 911       do i=1,ntyp
 912         aad(i,1)=dabs(eps_scp(i,1))*rscp(i,1)**12
 913         aad(i,2)=dabs(eps_scp(i,2))*rscp(i,2)**12
 914         bad(i,1)=-2*eps_scp(i,1)*rscp(i,1)**6
 915         bad(i,2)=-2*eps_scp(i,2)*rscp(i,2)**6
 916       enddo
 917
 918       if (lprint) then
 919         write (iout,*) "Parameters of SC-p interactions:"
 920         do i=1,20
 921           write (iout,'(4f8.3,4e12.4)') eps_scp(i,1),rscp(i,1),
 922      &     eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2)
 923         enddo
 924       endif
 925 #endif
 926 C
 927 C Define the constants of the disulfide bridge
 928 C
 929       ebr=-5.50D0
 930 c
 931 c Old arbitrary potential - commented out.
 932 c
 933 c      dbr= 4.20D0
 934 c      fbr= 3.30D0
 935 c
 936 c Constants of the disulfide-bond potential determined based on the RHF/6-31G**
 937 c energy surface of diethyl disulfide.
 938 c A. Liwo and U. Kozlowska, 11/24/03
 939 c
 940       D0CM = 3.78d0
 941       AKCM = 15.1d0
 942       AKTH = 11.0d0
 943       AKCT = 12.0d0
 944       V1SS =-1.08d0
 945       V2SS = 7.61d0
 946       V3SS = 13.7d0
 947 c      akcm=0.0d0
 948 c      akth=0.0d0
 949 c      akct=0.0d0
 950 c      v1ss=0.0d0
 951 c      v2ss=0.0d0
 952 c      v3ss=0.0d0
 953
 954       if(me.eq.king) then
 955       write (iout,'(/a)') "Disulfide bridge parameters:"
 956       write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
 957       write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
 958       write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
 959       write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
 960      &  ' v3ss:',v3ss
 961       endif
 962       return
 963   111 write (iout,*) "Error reading bending energy parameters."
 964       goto 999
 965   112 write (iout,*) "Error reading rotamer energy parameters."
 966       goto 999
 967   113 write (iout,*) "Error reading torsional energy parameters."
 968       goto 999
 969  1113 write (iout,*)
 970      &  "Error reading side-chain torsional energy parameters."
 971       goto 999
 972   114 write (iout,*) "Error reading double torsional energy parameters."
 973       goto 999
 974   115 write (iout,*)
 975      &  "Error reading cumulant (multibody energy) parameters."
 976       goto 999
 977   116 write (iout,*) "Error reading electrostatic energy parameters."
 978       goto 999
 979   117 write (iout,*) "Error reading side chain interaction parameters."
 980       goto 999
 981   118 write (iout,*) "Error reading SCp interaction parameters."
 982       goto 999
 983   119 write (iout,*) "Error reading SCCOR parameters"
 984   999 continue
 985 #ifdef MPI
 986       call MPI_Finalize(Ierror)
 987 #endif
 988       stop
 989       return
 990       end
 991
 992
 993       subroutine getenv_loc(var, val)
 994       character(*) var, val
 995
 996 #ifdef WINIFL
 997       character(2000) line
 998       external ilen
 999
1000       open (196,file='env',status='old',readonly,shared)
1001       iread=0
1002 c      write(*,*)'looking for ',var
1003 10    read(196,*,err=11,end=11)line
1004       iread=index(line,var)
1005 c      write(*,*)iread,' ',var,' ',line
1006       if (iread.eq.0) go to 10
1007 c      write(*,*)'---> ',line
1008 11    continue
1009       if(iread.eq.0) then
1010 c       write(*,*)'CHUJ'
1011        val=''
1012       else
1013        iread=iread+ilen(var)+1
1014        read (line(iread:),*,err=12,end=12) val
1015 c       write(*,*)'OK: ',var,' = ',val
1016       endif
1017       close(196)
1018       return
1019 12    val=''
1020       close(196)
1021 #elif (defined CRAY)
1022       integer lennam,lenval,ierror
1023 c
1024 c        getenv using a POSIX call, useful on the T3D
1025 c        Sept 1996, comment out error check on advice of H. Pritchard
1026 c
1027       lennam = len(var)
1028       if(lennam.le.0) stop '--error calling getenv--'
1029       call pxfgetenv(var,lennam,val,lenval,ierror)
1030 c-HP- if(ierror.ne.0) stop '--error returned by pxfgetenv--'
1031 #else
1032       call getenv(var,val)
1033 #endif
1034
1035       return
1036       end