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),nlor_sccor(i,j)
 569           v0ijsccor=0.0d0
 570           si=-1.0d0
 571
 572           do k=1,nterm_sccor(i,j)
 573             read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j)
 574      &    ,v2sccor(k,l,i,j)
 575             v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
 576             si=-si
 577           enddo
 578           do k=1,nlor_sccor(i,j)
 579             read (isccor,*,end=1113,err=1113) kk,vlor1sccor(k,i,j),
 580      &        vlor2sccor(k,i,j),vlor3sccor(k,i,j)
 581             v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
 582      &(1+vlor3sccor(k,i,j)**2)
 583           enddo
 584           v0sccor(i,j)=v0ijsccor
 585         enddo
 586       enddo
 587       enddo
 588       close (isccor)
 589
 590       if (lprint) then
 591         write (iout,'(/a/)') 'Torsional constants:'
 592         do i=1,nsccortyp
 593           do j=1,nsccortyp
 594             write (iout,*) 'ityp',i,' jtyp',j
 595             write (iout,*) 'Fourier constants'
 596             do k=1,nterm_sccor(i,j)
 597       write (iout,'(2(1pe15.5))') v1sccor(k,l,i,j),v2sccor(k,l,i,j)
 598             enddo
 599             write (iout,*) 'Lorenz constants'
 600             do k=1,nlor_sccor(i,j)
 601               write (iout,'(3(1pe15.5))')
 602      &         vlor1sccor(k,i,j),vlor2sccor(k,i,j),vlor3sccor(k,i,j)
 603             enddo
 604           enddo
 605         enddo
 606       endif
 607 C
 608 C
 609 C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local
 610 C         interaction energy of the Gly, Ala, and Pro prototypes.
 611 C
 612       if (lprint) then
 613         write (iout,*)
 614         write (iout,*) "Coefficients of the cumulants"
 615       endif
 616       read (ifourier,*) nloctyp
 617       do i=1,nloctyp
 618         read (ifourier,*,end=115,err=115)
 619         read (ifourier,*,end=115,err=115) (b(ii),ii=1,13)
 620         if (lprint) then
 621         write (iout,*) 'Type',i
 622         write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii),ii=1,13)
 623         endif
 624         B1(1,i)  = b(3)
 625         B1(2,i)  = b(5)
 626 c        b1(1,i)=0.0d0
 627 c        b1(2,i)=0.0d0
 628         B1tilde(1,i) = b(3)
 629         B1tilde(2,i) =-b(5)
 630 c        b1tilde(1,i)=0.0d0
 631 c        b1tilde(2,i)=0.0d0
 632         B2(1,i)  = b(2)
 633         B2(2,i)  = b(4)
 634 c        b2(1,i)=0.0d0
 635 c        b2(2,i)=0.0d0
 636         CC(1,1,i)= b(7)
 637         CC(2,2,i)=-b(7)
 638         CC(2,1,i)= b(9)
 639         CC(1,2,i)= b(9)
 640 c        CC(1,1,i)=0.0d0
 641 c        CC(2,2,i)=0.0d0
 642 c        CC(2,1,i)=0.0d0
 643 c        CC(1,2,i)=0.0d0
 644         Ctilde(1,1,i)=b(7)
 645         Ctilde(1,2,i)=b(9)
 646         Ctilde(2,1,i)=-b(9)
 647         Ctilde(2,2,i)=b(7)
 648 c        Ctilde(1,1,i)=0.0d0
 649 c        Ctilde(1,2,i)=0.0d0
 650 c        Ctilde(2,1,i)=0.0d0
 651 c        Ctilde(2,2,i)=0.0d0
 652         DD(1,1,i)= b(6)
 653         DD(2,2,i)=-b(6)
 654         DD(2,1,i)= b(8)
 655         DD(1,2,i)= b(8)
 656 c        DD(1,1,i)=0.0d0
 657 c        DD(2,2,i)=0.0d0
 658 c        DD(2,1,i)=0.0d0
 659 c        DD(1,2,i)=0.0d0
 660         Dtilde(1,1,i)=b(6)
 661         Dtilde(1,2,i)=b(8)
 662         Dtilde(2,1,i)=-b(8)
 663         Dtilde(2,2,i)=b(6)
 664 c        Dtilde(1,1,i)=0.0d0
 665 c        Dtilde(1,2,i)=0.0d0
 666 c        Dtilde(2,1,i)=0.0d0
 667 c        Dtilde(2,2,i)=0.0d0
 668         EE(1,1,i)= b(10)+b(11)
 669         EE(2,2,i)=-b(10)+b(11)
 670         EE(2,1,i)= b(12)-b(13)
 671         EE(1,2,i)= b(12)+b(13)
 672 c        ee(1,1,i)=1.0d0
 673 c        ee(2,2,i)=1.0d0
 674 c        ee(2,1,i)=0.0d0
 675 c        ee(1,2,i)=0.0d0
 676 c        ee(2,1,i)=ee(1,2,i)
 677       enddo
 678       if (lprint) then
 679       do i=1,nloctyp
 680         write (iout,*) 'Type',i
 681         write (iout,*) 'B1'
 682         write(iout,*) B1(1,i),B1(2,i)
 683         write (iout,*) 'B2'
 684         write(iout,*) B2(1,i),B2(2,i)
 685         write (iout,*) 'CC'
 686         do j=1,2
 687           write (iout,'(2f10.5)') CC(j,1,i),CC(j,2,i)
 688         enddo
 689         write(iout,*) 'DD'
 690         do j=1,2
 691           write (iout,'(2f10.5)') DD(j,1,i),DD(j,2,i)
 692         enddo
 693         write(iout,*) 'EE'
 694         do j=1,2
 695           write (iout,'(2f10.5)') EE(j,1,i),EE(j,2,i)
 696         enddo
 697       enddo
 698       endif
 699 C
 700 C Read electrostatic-interaction parameters
 701 C
 702       if (lprint) then
 703         write (iout,*)
 704         write (iout,'(/a)') 'Electrostatic interaction constants:'
 705         write (iout,'(1x,a,1x,a,10x,a,11x,a,11x,a,11x,a)')
 706      &            'IT','JT','APP','BPP','AEL6','AEL3'
 707       endif
 708       read (ielep,*,end=116,err=116) ((epp(i,j),j=1,2),i=1,2)
 709       read (ielep,*,end=116,err=116) ((rpp(i,j),j=1,2),i=1,2)
 710       read (ielep,*,end=116,err=116) ((elpp6(i,j),j=1,2),i=1,2)
 711       read (ielep,*,end=116,err=116) ((elpp3(i,j),j=1,2),i=1,2)
 712       close (ielep)
 713       do i=1,2
 714         do j=1,2
 715         rri=rpp(i,j)**6
 716         app (i,j)=epp(i,j)*rri*rri
 717         bpp (i,j)=-2.0D0*epp(i,j)*rri
 718         ael6(i,j)=elpp6(i,j)*4.2D0**6
 719         ael3(i,j)=elpp3(i,j)*4.2D0**3
 720         if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
 721      &                    ael6(i,j),ael3(i,j)
 722         enddo
 723       enddo
 724 C
 725 C Read side-chain interaction parameters.
 726 C
 727       read (isidep,*,end=117,err=117) ipot,expon
 728       if (ipot.lt.1 .or. ipot.gt.5) then
 729         write (iout,'(2a)') 'Error while reading SC interaction',
 730      &               'potential file - unknown potential type.'
 731 #ifdef MPI
 732         call MPI_Finalize(Ierror)
 733 #endif
 734         stop
 735       endif
 736       expon2=expon/2
 737       if(me.eq.king)
 738      & write(iout,'(/3a,2i3)') 'Potential is ',potname(ipot),
 739      & ', exponents are ',expon,2*expon
 740       goto (10,20,30,30,40) ipot
 741 C----------------------- LJ potential ---------------------------------
 742    10 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
 743      &   (sigma0(i),i=1,ntyp)
 744       if (lprint) then
 745         write (iout,'(/a/)') 'Parameters of the LJ potential:'
 746         write (iout,'(a/)') 'The epsilon array:'
 747         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
 748         write (iout,'(/a)') 'One-body parameters:'
 749         write (iout,'(a,4x,a)') 'residue','sigma'
 750         write (iout,'(a3,6x,f10.5)') (restyp(i),sigma0(i),i=1,ntyp)
 751       endif
 752       goto 50
 753 C----------------------- LJK potential --------------------------------
 754    20 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
 755      &  (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp)
 756       if (lprint) then
 757         write (iout,'(/a/)') 'Parameters of the LJK potential:'
 758         write (iout,'(a/)') 'The epsilon array:'
 759         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
 760         write (iout,'(/a)') 'One-body parameters:'
 761         write (iout,'(a,4x,2a)') 'residue','   sigma  ','    r0    '
 762         write (iout,'(a3,6x,2f10.5)') (restyp(i),sigma0(i),rr0(i),
 763      &        i=1,ntyp)
 764       endif
 765       goto 50
 766 C---------------------- GB or BP potential -----------------------------
 767    30 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
 768      &  (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip(i),i=1,ntyp),
 769      &  (alp(i),i=1,ntyp)
 770 C For the GB potential convert sigma'**2 into chi'
 771       if (ipot.eq.4) then
 772         do i=1,ntyp
 773           chip(i)=(chip(i)-1.0D0)/(chip(i)+1.0D0)
 774         enddo
 775       endif
 776       if (lprint) then
 777         write (iout,'(/a/)') 'Parameters of the BP potential:'
 778         write (iout,'(a/)') 'The epsilon array:'
 779         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
 780         write (iout,'(/a)') 'One-body parameters:'
 781         write (iout,'(a,4x,4a)') 'residue','   sigma  ','s||/s_|_^2',
 782      &       '    chip  ','    alph  '
 783         write (iout,'(a3,6x,4f10.5)') (restyp(i),sigma0(i),sigii(i),
 784      &                     chip(i),alp(i),i=1,ntyp)
 785       endif
 786       goto 50
 787 C--------------------- GBV potential -----------------------------------
 788    40 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp),
 789      &  (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp),(sigii(i),i=1,ntyp),
 790      &  (chip(i),i=1,ntyp),(alp(i),i=1,ntyp)
 791       if (lprint) then
 792         write (iout,'(/a/)') 'Parameters of the GBV potential:'
 793         write (iout,'(a/)') 'The epsilon array:'
 794         call printmat(ntyp,ntyp,ntyp,iout,restyp,eps)
 795         write (iout,'(/a)') 'One-body parameters:'
 796         write (iout,'(a,4x,5a)') 'residue','   sigma  ','    r0    ',
 797      &      's||/s_|_^2','    chip  ','    alph  '
 798         write (iout,'(a3,6x,5f10.5)') (restyp(i),sigma0(i),rr0(i),
 799      &           sigii(i),chip(i),alp(i),i=1,ntyp)
 800       endif
 801    50 continue
 802       close (isidep)
 803 C-----------------------------------------------------------------------
 804 C Calculate the "working" parameters of SC interactions.
 805       do i=2,ntyp
 806         do j=1,i-1
 807           eps(i,j)=eps(j,i)
 808         enddo
 809       enddo
 810       do i=1,ntyp
 811         do j=i,ntyp
 812           sigma(i,j)=dsqrt(sigma0(i)**2+sigma0(j)**2)
 813           sigma(j,i)=sigma(i,j)
 814           rs0(i,j)=dwa16*sigma(i,j)
 815           rs0(j,i)=rs0(i,j)
 816         enddo
 817       enddo
 818       if (lprint) write (iout,'(/a/10x,7a/72(1h-))')
 819      & 'Working parameters of the SC interactions:',
 820      & '     a    ','     b    ','   augm   ','  sigma ','   r0   ',
 821      & '  chi1   ','   chi2   '
 822       do i=1,ntyp
 823         do j=i,ntyp
 824           epsij=eps(i,j)
 825           if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
 826             rrij=sigma(i,j)
 827           else
 828             rrij=rr0(i)+rr0(j)
 829           endif
 830           r0(i,j)=rrij
 831           r0(j,i)=rrij
 832           rrij=rrij**expon
 833           epsij=eps(i,j)
 834           sigeps=dsign(1.0D0,epsij)
 835           epsij=dabs(epsij)
 836           aa(i,j)=epsij*rrij*rrij
 837           bb(i,j)=-sigeps*epsij*rrij
 838           aa(j,i)=aa(i,j)
 839           bb(j,i)=bb(i,j)
 840           if (ipot.gt.2) then
 841             sigt1sq=sigma0(i)**2
 842             sigt2sq=sigma0(j)**2
 843             sigii1=sigii(i)
 844             sigii2=sigii(j)
 845             ratsig1=sigt2sq/sigt1sq
 846             ratsig2=1.0D0/ratsig1
 847             chi(i,j)=(sigii1-1.0D0)/(sigii1+ratsig1)
 848             if (j.gt.i) chi(j,i)=(sigii2-1.0D0)/(sigii2+ratsig2)
 849             rsum_max=dsqrt(sigii1*sigt1sq+sigii2*sigt2sq)
 850           else
 851             rsum_max=sigma(i,j)
 852           endif
 853 c         if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
 854             sigmaii(i,j)=rsum_max
 855             sigmaii(j,i)=rsum_max
 856 c         else
 857 c           sigmaii(i,j)=r0(i,j)
 858 c           sigmaii(j,i)=r0(i,j)
 859 c         endif
 860 cd        write (iout,*) i,j,r0(i,j),sigma(i,j),rsum_max
 861           if ((ipot.eq.2 .or. ipot.eq.5) .and. r0(i,j).gt.rsum_max) then
 862             r_augm=sigma(i,j)*(rrij-sigma(i,j))/rrij
 863             augm(i,j)=epsij*r_augm**(2*expon)
 864 c           augm(i,j)=0.5D0**(2*expon)*aa(i,j)
 865             augm(j,i)=augm(i,j)
 866           else
 867             augm(i,j)=0.0D0
 868             augm(j,i)=0.0D0
 869           endif
 870           if (lprint) then
 871             write (iout,'(2(a3,2x),3(1pe10.3),5(0pf8.3))')
 872      &      restyp(i),restyp(j),aa(i,j),bb(i,j),augm(i,j),
 873      &      sigma(i,j),r0(i,j),chi(i,j),chi(j,i)
 874           endif
 875         enddo
 876       enddo
 877 #ifdef OLDSCP
 878 C
 879 C Define the SC-p interaction constants (hard-coded; old style)
 880 C
 881       do i=1,20
 882 C "Soft" SC-p repulsion (causes helices to be too flat, but facilitates
 883 C helix formation)
 884 c       aad(i,1)=0.3D0*4.0D0**12
 885 C Following line for constants currently implemented
 886 C "Hard" SC-p repulsion (gives correct turn spacing in helices)
 887         aad(i,1)=1.5D0*4.0D0**12
 888 c       aad(i,1)=0.17D0*5.6D0**12
 889         aad(i,2)=aad(i,1)
 890 C "Soft" SC-p repulsion
 891         bad(i,1)=0.0D0
 892 C Following line for constants currently implemented
 893 c       aad(i,1)=0.3D0*4.0D0**6
 894 C "Hard" SC-p repulsion
 895         bad(i,1)=3.0D0*4.0D0**6
 896 c       bad(i,1)=-2.0D0*0.17D0*5.6D0**6
 897         bad(i,2)=bad(i,1)
 898 c       aad(i,1)=0.0D0
 899 c       aad(i,2)=0.0D0
 900 c       bad(i,1)=1228.8D0
 901 c       bad(i,2)=1228.8D0
 902       enddo
 903 #else
 904 C
 905 C 8/9/01 Read the SC-p interaction constants from file
 906 C
 907       do i=1,ntyp
 908         read (iscpp,*,end=118,err=118) (eps_scp(i,j),rscp(i,j),j=1,2)
 909       enddo
 910       do i=1,ntyp
 911         aad(i,1)=dabs(eps_scp(i,1))*rscp(i,1)**12
 912         aad(i,2)=dabs(eps_scp(i,2))*rscp(i,2)**12
 913         bad(i,1)=-2*eps_scp(i,1)*rscp(i,1)**6
 914         bad(i,2)=-2*eps_scp(i,2)*rscp(i,2)**6
 915       enddo
 916
 917       if (lprint) then
 918         write (iout,*) "Parameters of SC-p interactions:"
 919         do i=1,20
 920           write (iout,'(4f8.3,4e12.4)') eps_scp(i,1),rscp(i,1),
 921      &     eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2)
 922         enddo
 923       endif
 924 #endif
 925 C
 926 C Define the constants of the disulfide bridge
 927 C
 928       ebr=-5.50D0
 929 c
 930 c Old arbitrary potential - commented out.
 931 c
 932 c      dbr= 4.20D0
 933 c      fbr= 3.30D0
 934 c
 935 c Constants of the disulfide-bond potential determined based on the RHF/6-31G**
 936 c energy surface of diethyl disulfide.
 937 c A. Liwo and U. Kozlowska, 11/24/03
 938 c
 939       D0CM = 3.78d0
 940       AKCM = 15.1d0
 941       AKTH = 11.0d0
 942       AKCT = 12.0d0
 943       V1SS =-1.08d0
 944       V2SS = 7.61d0
 945       V3SS = 13.7d0
 946 c      akcm=0.0d0
 947 c      akth=0.0d0
 948 c      akct=0.0d0
 949 c      v1ss=0.0d0
 950 c      v2ss=0.0d0
 951 c      v3ss=0.0d0
 952
 953       if(me.eq.king) then
 954       write (iout,'(/a)') "Disulfide bridge parameters:"
 955       write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
 956       write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
 957       write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
 958       write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
 959      &  ' v3ss:',v3ss
 960       endif
 961       return
 962   111 write (iout,*) "Error reading bending energy parameters."
 963       goto 999
 964   112 write (iout,*) "Error reading rotamer energy parameters."
 965       goto 999
 966   113 write (iout,*) "Error reading torsional energy parameters."
 967       goto 999
 968  1113 write (iout,*)
 969      &  "Error reading side-chain torsional energy parameters."
 970       goto 999
 971   114 write (iout,*) "Error reading double torsional energy parameters."
 972       goto 999
 973   115 write (iout,*)
 974      &  "Error reading cumulant (multibody energy) parameters."
 975       goto 999
 976   116 write (iout,*) "Error reading electrostatic energy parameters."
 977       goto 999
 978   117 write (iout,*) "Error reading side chain interaction parameters."
 979       goto 999
 980   118 write (iout,*) "Error reading SCp interaction parameters."
 981       goto 999
 982   119 write (iout,*) "Error reading SCCOR parameters"
 983   999 continue
 984 #ifdef MPI
 985       call MPI_Finalize(Ierror)
 986 #endif
 987       stop
 988       return
 989       end
 990
 991
 992       subroutine getenv_loc(var, val)
 993       character(*) var, val
 994
 995 #ifdef WINIFL
 996       character(2000) line
 997       external ilen
 998
 999       open (196,file='env',status='old',readonly,shared)
1000       iread=0
1001 c      write(*,*)'looking for ',var
1002 10    read(196,*,err=11,end=11)line
1003       iread=index(line,var)
1004 c      write(*,*)iread,' ',var,' ',line
1005       if (iread.eq.0) go to 10
1006 c      write(*,*)'---> ',line
1007 11    continue
1008       if(iread.eq.0) then
1009 c       write(*,*)'CHUJ'
1010        val=''
1011       else
1012        iread=iread+ilen(var)+1
1013        read (line(iread:),*,err=12,end=12) val
1014 c       write(*,*)'OK: ',var,' = ',val
1015       endif
1016       close(196)
1017       return
1018 12    val=''
1019       close(196)
1020 #elif (defined CRAY)
1021       integer lennam,lenval,ierror
1022 c
1023 c        getenv using a POSIX call, useful on the T3D
1024 c        Sept 1996, comment out error check on advice of H. Pritchard
1025 c
1026       lennam = len(var)
1027       if(lennam.le.0) stop '--error calling getenv--'
1028       call pxfgetenv(var,lennam,val,lenval,ierror)
1029 c-HP- if(ierror.ne.0) stop '--error returned by pxfgetenv--'
1030 #else
1031       call getenv(var,val)
1032 #endif
1033
1034       return
1035       end