source/unres/src_MD/intcartderiv.F.org

   1       subroutine intcartderiv
   2       implicit real*8 (a-h,o-z)
   3       include 'DIMENSIONS'
   4 #ifdef MPI
   5       include 'mpif.h'
   6 #endif
   7       include 'COMMON.SETUP'
   8       include 'COMMON.CHAIN'
   9       include 'COMMON.VAR'
  10       include 'COMMON.GEO'
  11       include 'COMMON.INTERACT'
  12       include 'COMMON.DERIV'
  13       include 'COMMON.IOUNITS'
  14       include 'COMMON.LOCAL'
  15       include 'COMMON.SCCOR'
  16       double precision dcostheta(3,2,maxres),
  17      & dcosphi(3,3,maxres),dsinphi(3,3,maxres),
  18      & dcosalpha(3,3,maxres),dcosomega(3,3,maxres),
  19      & dsinomega(3,3,maxres),vo1(3),vo2(3),vo3(3),
  20      & dummy(3),vp1(3),vp2(3),vp3(3),vpp1(3),n(3)
  21
  22 #if defined(MPI) && defined(PARINTDER)
  23       if (nfgtasks.gt.1 .and. me.eq.king)
  24      &  call MPI_Bcast(8,1,MPI_INTEGER,king,FG_COMM,IERROR)
  25 #endif
  26       pi4 = 0.5d0*pipol
  27       pi34 = 3*pi4
  28
  29 c      write (iout,*) "iphi1_start",iphi1_start," iphi1_end",iphi1_end
  30 c Derivatives of theta's
  31 #if defined(MPI) && defined(PARINTDER)
  32 c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
  33       do i=max0(ithet_start-1,3),ithet_end
  34 #else
  35       do i=3,nres
  36 #endif
  37         cost=dcos(theta(i))
  38         sint=sqrt(1-cost*cost)
  39         do j=1,3
  40           dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/
  41      &    vbld(i-1)
  42           dtheta(j,1,i)=-1/sint*dcostheta(j,1,i)
  43           dcostheta(j,2,i)=-(dc_norm(j,i-2)+cost*dc_norm(j,i-1))/
  44      &    vbld(i)
  45           dtheta(j,2,i)=-1/sint*dcostheta(j,2,i)
  46         enddo
  47       enddo
  48
  49 #if defined(MPI) && defined(PARINTDER)
  50 c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
  51       do i=max0(ithet_start-1,3),ithet_end
  52 #else
  53       do i=3,nres
  54 #endif
  55       if ((itype(i-1).ne.10).and.(itype(i-1).ne.21)) then
  56         cost1=dcos(omicron(1,i))
  57         sint1=sqrt(1-cost1*cost1)
  58         cost2=dcos(omicron(2,i))
  59         sint2=sqrt(1-cost2*cost2)
  60         do j=1,3
  61 CC Calculate derivative over first omicron (Cai-2,Cai-1,SCi-1)
  62           dcosomicron(j,1,1,i)=-(dc_norm(j,i-1+nres)+
  63      &    cost1*dc_norm(j,i-2))/
  64      &    vbld(i-1)
  65           domicron(j,1,1,i)=-1/sint1*dcosomicron(j,1,1,i)
  66           dcosomicron(j,1,2,i)=-(dc_norm(j,i-2)
  67      &    +cost1*(dc_norm(j,i-1+nres)))/
  68      &    vbld(i-1+nres)
  69           domicron(j,1,2,i)=-1/sint1*dcosomicron(j,1,2,i)
  70 CC Calculate derivative over second omicron Sci-1,Cai-1 Cai
  71 CC Looks messy but better than if in loop
  72           dcosomicron(j,2,1,i)=-(-dc_norm(j,i-1+nres)
  73      &    +cost2*dc_norm(j,i-1))/
  74      &    vbld(i)
  75           domicron(j,2,1,i)=-1/sint2*dcosomicron(j,2,1,i)
  76           dcosomicron(j,2,2,i)=-(dc_norm(j,i-1)
  77      &     +cost2*(-dc_norm(j,i-1+nres)))/
  78      &    vbld(i-1+nres)
  79 c          write(iout,*) "vbld", i,itype(i),vbld(i-1+nres)
  80           domicron(j,2,2,i)=-1/sint2*dcosomicron(j,2,2,i)
  81         enddo
  82        endif
  83       enddo
  84
  85
  86
  87 c Derivatives of phi:
  88 c If phi is 0 or 180 degrees, then the formulas
  89 c have to be derived by power series expansion of the
  90 c conventional formulas around 0 and 180.
  91 #ifdef PARINTDER
  92       do i=iphi1_start,iphi1_end
  93 #else
  94       do i=4,nres
  95 #endif
  96 c the conventional case
  97         sint=dsin(theta(i))
  98         sint1=dsin(theta(i-1))
  99         sing=dsin(phi(i))
 100         cost=dcos(theta(i))
 101         cost1=dcos(theta(i-1))
 102         cosg=dcos(phi(i))
 103         scalp=scalar(dc_norm(1,i-3),dc_norm(1,i-1))
 104         fac0=1.0d0/(sint1*sint)
 105         fac1=cost*fac0
 106         fac2=cost1*fac0
 107         fac3=cosg*cost1/(sint1*sint1)
 108         fac4=cosg*cost/(sint*sint)
 109 c    Obtaining the gamma derivatives from sine derivative
 110        if (phi(i).gt.-pi4.and.phi(i).le.pi4.or.
 111      &     phi(i).gt.pi34.and.phi(i).le.pi.or.
 112      &     phi(i).gt.-pi.and.phi(i).le.-pi34) then
 113          call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
 114          call vecpr(dc_norm(1,i-3),dc_norm(1,i-1),vp2)
 115          call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
 116          do j=1,3
 117             ctgt=cost/sint
 118             ctgt1=cost1/sint1
 119             cosg_inv=1.0d0/cosg
 120             dsinphi(j,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
 121      &        -(fac0*vp1(j)+sing*dc_norm(j,i-3))*vbld_inv(i-2)
 122             dphi(j,1,i)=cosg_inv*dsinphi(j,1,i)
 123             dsinphi(j,2,i)=
 124      &        -sing*(ctgt1*dtheta(j,2,i-1)+ctgt*dtheta(j,1,i))
 125      &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
 126             dphi(j,2,i)=cosg_inv*dsinphi(j,2,i)
 127 c Bug fixed 3/24/05 (AL)
 128             dsinphi(j,3,i)=-sing*ctgt*dtheta(j,2,i)
 129      &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
 130 c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
 131             dphi(j,3,i)=cosg_inv*dsinphi(j,3,i)
 132          enddo
 133 c   Obtaining the gamma derivatives from cosine derivative
 134         else
 135            do j=1,3
 136            dcosphi(j,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
 137      &     dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1)-scalp*
 138      &     dc_norm(j,i-3))/vbld(i-2)
 139            dphi(j,1,i)=-1/sing*dcosphi(j,1,i)
 140            dcosphi(j,2,i)=fac1*dcostheta(j,2,i-1)+fac2*
 141      &     dcostheta(j,1,i)+fac3*dcostheta(j,2,i-1)+fac4*
 142      &     dcostheta(j,1,i)
 143            dphi(j,2,i)=-1/sing*dcosphi(j,2,i)
 144            dcosphi(j,3,i)=fac2*dcostheta(j,2,i)+fac4*
 145      &     dcostheta(j,2,i)-fac0*(dc_norm(j,i-3)-scalp*
 146      &     dc_norm(j,i-1))/vbld(i)
 147            dphi(j,3,i)=-1/sing*dcosphi(j,3,i)
 148          enddo
 149         endif
 150       enddo
 151
 152       do i=1,nres-1
 153         do j=1,3
 154         dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
 155 cc       write(iout,*) dc_norm2(j,i-2+nres),"dcnorm"
 156         enddo
 157       enddo
 158 Calculate derivative of Tauangle
 159 #ifdef PARINTDER
 160       do i=itau_start,itau_end
 161 #else
 162       do i=3,nres
 163 #endif
 164        if ((itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle
 165 cc dtauangle(j,intertyp,dervityp,residue number)
 166 cc INTERTYP=1 SC...Ca...Ca..Ca
 167 c the conventional case
 168         sint=dsin(theta(i))
 169         sint1=dsin(omicron(2,i-1))
 170         sing=dsin(tauangle(1,i))
 171         cost=dcos(theta(i))
 172         cost1=dcos(omicron(2,i-1))
 173         cosg=dcos(tauangle(1,i))
 174         scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1))
 175         fac0=1.0d0/(sint1*sint)
 176         fac1=cost*fac0
 177         fac2=cost1*fac0
 178         fac3=cosg*cost1/(sint1*sint1)
 179         fac4=cosg*cost/(sint*sint)
 180 cc         write(iout,*) "faki",fac0,fac1,fac2,fac3,fac4
 181 c    Obtaining the gamma derivatives from sine derivative
 182        if (tauangle(1,i).gt.-pi4.and.tauangle(1,i).le.pi4.or.
 183      &     tauangle(1,i).gt.pi34.and.tauangle(1,i).le.pi.or.
 184      &     tauangle(1,i).gt.-pi.and.tauangle(1,i).le.-pi34) then
 185          call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
 186          call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1),vp2)
 187          call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
 188         do j=1,3
 189             ctgt=cost/sint
 190             ctgt1=cost1/sint1
 191             cosg_inv=1.0d0/cosg
 192             dsintau(j,1,1,i)=-sing*ctgt1*domicron(j,2,2,i-1)
 193      &-(fac0*vp1(j)+sing*(dc_norm2(j,i-2+nres)))
 194      & *vbld_inv(i-2+nres)
 195             dtauangle(j,1,1,i)=cosg_inv*dsintau(j,1,1,i)
 196             dsintau(j,1,2,i)=
 197      &        -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*dtheta(j,1,i))
 198      &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
 199 c            write(iout,*) "dsintau", dsintau(j,1,2,i)
 200             dtauangle(j,1,2,i)=cosg_inv*dsintau(j,1,2,i)
 201 c Bug fixed 3/24/05 (AL)
 202             dsintau(j,1,3,i)=-sing*ctgt*dtheta(j,2,i)
 203      &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
 204 c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
 205             dtauangle(j,1,3,i)=cosg_inv*dsintau(j,1,3,i)
 206          enddo
 207 c   Obtaining the gamma derivatives from cosine derivative
 208         else
 209            do j=1,3
 210            dcostau(j,1,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
 211      &     dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1)-scalp*
 212      &     (dc_norm2(j,i-2+nres)))/vbld(i-2+nres)
 213            dtauangle(j,1,1,i)=-1/sing*dcostau(j,1,1,i)
 214            dcostau(j,1,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
 215      &     dcostheta(j,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
 216      &     dcostheta(j,1,i)
 217            dtauangle(j,1,2,i)=-1/sing*dcostau(j,1,2,i)
 218            dcostau(j,1,3,i)=fac2*dcostheta(j,2,i)+fac4*
 219      &     dcostheta(j,2,i)-fac0*(-dc_norm(j,i-2+nres)-scalp*
 220      &     dc_norm(j,i-1))/vbld(i)
 221            dtauangle(j,1,3,i)=-1/sing*dcostau(j,1,3,i)
 222 c         write (iout,*) "else",i
 223          enddo
 224         endif
 225 c        do k=1,3
 226 c        write(iout,*) "tu",i,k,(dtauangle(j,1,k,i),j=1,3)
 227 c        enddo
 228       enddo
 229 CC Second case Ca...Ca...Ca...SC
 230 #ifdef PARINTDER
 231       do i=itau_start,itau_end
 232 #else
 233       do i=4,nres
 234 #endif
 235        if ((itype(i-1).eq.21).or.(itype(i-1).eq.10)) cycle
 236 c the conventional case
 237         sint=dsin(omicron(1,i))
 238         sint1=dsin(theta(i-1))
 239         sing=dsin(tauangle(2,i))
 240         cost=dcos(omicron(1,i))
 241         cost1=dcos(theta(i-1))
 242         cosg=dcos(tauangle(2,i))
 243 c        do j=1,3
 244 c        dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
 245 c        enddo
 246         scalp=scalar(dc_norm(1,i-3),dc_norm(1,i-1+nres))
 247         fac0=1.0d0/(sint1*sint)
 248         fac1=cost*fac0
 249         fac2=cost1*fac0
 250         fac3=cosg*cost1/(sint1*sint1)
 251         fac4=cosg*cost/(sint*sint)
 252 c    Obtaining the gamma derivatives from sine derivative
 253 c       write (iout,*) "i",i," tauangle2",tauangle(2,i)
 254        if (tauangle(2,i).gt.-pi4.and.tauangle(2,i).le.pi4.or.
 255      &     tauangle(2,i).gt.pi34.and.tauangle(2,i).le.pi.or.
 256      &     tauangle(2,i).gt.-pi.and.tauangle(2,i).le.-pi34) then
 257          call vecpr(dc_norm2(1,i-1+nres),dc_norm(1,i-2),vp1)
 258          call vecpr(dc_norm(1,i-3),dc_norm(1,i-1+nres),vp2)
 259          call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
 260         do j=1,3
 261             ctgt=cost/sint
 262             ctgt1=cost1/sint1
 263             cosg_inv=1.0d0/cosg
 264             dsintau(j,2,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
 265      &        +(fac0*vp1(j)-sing*dc_norm(j,i-3))*vbld_inv(i-2)
 266 c       write(iout,*) i,j,dsintau(j,2,1,i),sing*ctgt1*dtheta(j,1,i-1),
 267 c     &fac0*vp1(j),sing*dc_norm(j,i-3),vbld_inv(i-2),"dsintau(2,1)"
 268             dtauangle(j,2,1,i)=cosg_inv*dsintau(j,2,1,i)
 269             dsintau(j,2,2,i)=
 270      &        -sing*(ctgt1*dtheta(j,2,i-1)+ctgt*domicron(j,1,1,i))
 271      &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
 272 c            write(iout,*) "sprawdzenie",i,j,sing*ctgt1*dtheta(j,2,i-1),
 273 c     & sing*ctgt*domicron(j,1,2,i),
 274 c     & (fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
 275             dtauangle(j,2,2,i)=cosg_inv*dsintau(j,2,2,i)
 276 c Bug fixed 3/24/05 (AL)
 277             dsintau(j,2,3,i)=-sing*ctgt*domicron(j,1,2,i)
 278      &       +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))*vbld_inv(i-1+nres)
 279 c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
 280             dtauangle(j,2,3,i)=cosg_inv*dsintau(j,2,3,i)
 281          enddo
 282 c   Obtaining the gamma derivatives from cosine derivative
 283         else
 284            do j=1,3
 285            dcostau(j,2,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
 286      &     dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
 287      &     dc_norm(j,i-3))/vbld(i-2)
 288            dtauangle(j,2,1,i)=-1/sing*dcostau(j,2,1,i)
 289            dcostau(j,2,2,i)=fac1*dcostheta(j,2,i-1)+fac2*
 290      &     dcosomicron(j,1,1,i)+fac3*dcostheta(j,2,i-1)+fac4*
 291      &     dcosomicron(j,1,1,i)
 292            dtauangle(j,2,2,i)=-1/sing*dcostau(j,2,2,i)
 293            dcostau(j,2,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
 294      &     dcosomicron(j,1,2,i)-fac0*(dc_norm(j,i-3)-scalp*
 295      &     dc_norm(j,i-1+nres))/vbld(i-1+nres)
 296            dtauangle(j,2,3,i)=-1/sing*dcostau(j,2,3,i)
 297 c        write(iout,*) i,j,"else", dtauangle(j,2,3,i)
 298          enddo
 299         endif
 300       enddo
 301
 302
 303 CCC third case SC...Ca...Ca...SC
 304 #ifdef PARINTDER
 305
 306       do i=itau_start,itau_end
 307 #else
 308       do i=3,nres
 309 #endif
 310 c the conventional case
 311       if ((itype(i-1).eq.21).or.(itype(i-1).eq.10).or.
 312      &(itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle
 313         sint=dsin(omicron(1,i))
 314         sint1=dsin(omicron(2,i-1))
 315         sing=dsin(tauangle(3,i))
 316         cost=dcos(omicron(1,i))
 317         cost1=dcos(omicron(2,i-1))
 318         cosg=dcos(tauangle(3,i))
 319         do j=1,3
 320         dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
 321 c        dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
 322         enddo
 323         scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres))
 324         fac0=1.0d0/(sint1*sint)
 325         fac1=cost*fac0
 326         fac2=cost1*fac0
 327         fac3=cosg*cost1/(sint1*sint1)
 328         fac4=cosg*cost/(sint*sint)
 329 c    Obtaining the gamma derivatives from sine derivative
 330        if (tauangle(3,i).gt.-pi4.and.tauangle(3,i).le.pi4.or.
 331      &     tauangle(3,i).gt.pi34.and.tauangle(3,i).le.pi.or.
 332      &     tauangle(3,i).gt.-pi.and.tauangle(3,i).le.-pi34) then
 333          call vecpr(dc_norm(1,i-1+nres),dc_norm(1,i-2),vp1)
 334          call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres),vp2)
 335          call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
 336         do j=1,3
 337             ctgt=cost/sint
 338             ctgt1=cost1/sint1
 339             cosg_inv=1.0d0/cosg
 340             dsintau(j,3,1,i)=-sing*ctgt1*domicron(j,2,2,i-1)
 341      &        -(fac0*vp1(j)-sing*dc_norm(j,i-2+nres))
 342      &        *vbld_inv(i-2+nres)
 343             dtauangle(j,3,1,i)=cosg_inv*dsintau(j,3,1,i)
 344             dsintau(j,3,2,i)=
 345      &        -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*domicron(j,1,1,i))
 346      &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
 347             dtauangle(j,3,2,i)=cosg_inv*dsintau(j,3,2,i)
 348 c Bug fixed 3/24/05 (AL)
 349             dsintau(j,3,3,i)=-sing*ctgt*domicron(j,1,2,i)
 350      &        +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))
 351      &        *vbld_inv(i-1+nres)
 352 c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
 353             dtauangle(j,3,3,i)=cosg_inv*dsintau(j,3,3,i)
 354          enddo
 355 c   Obtaining the gamma derivatives from cosine derivative
 356         else
 357            do j=1,3
 358            dcostau(j,3,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
 359      &     dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
 360      &     dc_norm2(j,i-2+nres))/vbld(i-2+nres)
 361            dtauangle(j,3,1,i)=-1/sing*dcostau(j,3,1,i)
 362            dcostau(j,3,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
 363      &     dcosomicron(j,1,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
 364      &     dcosomicron(j,1,1,i)
 365            dtauangle(j,3,2,i)=-1/sing*dcostau(j,3,2,i)
 366            dcostau(j,3,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
 367      &     dcosomicron(j,1,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp*
 368      &     dc_norm(j,i-1+nres))/vbld(i-1+nres)
 369            dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i)
 370 c          write(iout,*) "else",i
 371          enddo
 372         endif
 373       enddo
 374 #ifdef CRYST_SC
 375 c   Derivatives of side-chain angles alpha and omega
 376 #if defined(MPI) && defined(PARINTDER)
 377         do i=ibond_start,ibond_end
 378 #else
 379         do i=2,nres-1
 380 #endif
 381           if(itype(i).ne.10) then
 382              fac5=1.0d0/dsqrt(2*(1+dcos(theta(i+1))))
 383              fac6=fac5/vbld(i)
 384              fac7=fac5*fac5
 385              fac8=fac5/vbld(i+1)
 386              fac9=fac5/vbld(i+nres)
 387              scala1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
 388              scala2=scalar(dc_norm(1,i),dc_norm(1,i+nres))
 389              cosa=dsqrt(0.5d0/(1.0d0+dcos(theta(i+1))))*(
 390      &       scalar(dC_norm(1,i),dC_norm(1,i+nres))
 391      &       -scalar(dC_norm(1,i-1),dC_norm(1,i+nres)))
 392              sina=sqrt(1-cosa*cosa)
 393              sino=dsin(omeg(i))
 394              do j=1,3
 395                 dcosalpha(j,1,i)=fac6*(scala1*dc_norm(j,i-1)-
 396      &          dc_norm(j,i+nres))-cosa*fac7*dcostheta(j,1,i+1)
 397                 dalpha(j,1,i)=-1/sina*dcosalpha(j,1,i)
 398                 dcosalpha(j,2,i)=fac8*(dc_norm(j,i+nres)-
 399      &          scala2*dc_norm(j,i))-cosa*fac7*dcostheta(j,2,i+1)
 400                 dalpha(j,2,i)=-1/sina*dcosalpha(j,2,i)
 401                 dcosalpha(j,3,i)=(fac9*(dc_norm(j,i)-
 402      &          dc_norm(j,i-1))-(cosa*dc_norm(j,i+nres))/
 403      &          vbld(i+nres))
 404                 dalpha(j,3,i)=-1/sina*dcosalpha(j,3,i)
 405             enddo
 406 c obtaining the derivatives of omega from sines
 407             if(omeg(i).gt.-pi4.and.omeg(i).le.pi4.or.
 408      &         omeg(i).gt.pi34.and.omeg(i).le.pi.or.
 409      &         omeg(i).gt.-pi.and.omeg(i).le.-pi34) then
 410                fac15=dcos(theta(i+1))/(dsin(theta(i+1))*
 411      &         dsin(theta(i+1)))
 412                fac16=dcos(alph(i))/(dsin(alph(i))*dsin(alph(i)))
 413                fac17=1.0d0/(dsin(theta(i+1))*dsin(alph(i)))
 414                call vecpr(dc_norm(1,i+nres),dc_norm(1,i),vo1)
 415                call vecpr(dc_norm(1,i+nres),dc_norm(1,i-1),vo2)
 416                call vecpr(dc_norm(1,i),dc_norm(1,i-1),vo3)
 417                coso_inv=1.0d0/dcos(omeg(i))
 418                do j=1,3
 419                  dsinomega(j,1,i)=sino*(fac15*dcostheta(j,1,i+1)
 420      &           +fac16*dcosalpha(j,1,i))-fac17/vbld(i)*vo1(j)-(
 421      &           sino*dc_norm(j,i-1))/vbld(i)
 422                  domega(j,1,i)=coso_inv*dsinomega(j,1,i)
 423                  dsinomega(j,2,i)=sino*(fac15*dcostheta(j,2,i+1)
 424      &           +fac16*dcosalpha(j,2,i))+fac17/vbld(i+1)*vo2(j)
 425      &           -sino*dc_norm(j,i)/vbld(i+1)
 426                  domega(j,2,i)=coso_inv*dsinomega(j,2,i)
 427                  dsinomega(j,3,i)=sino*fac16*dcosalpha(j,3,i)-
 428      &           fac17/vbld(i+nres)*vo3(j)-sino*dc_norm(j,i+nres)/
 429      &           vbld(i+nres)
 430                  domega(j,3,i)=coso_inv*dsinomega(j,3,i)
 431               enddo
 432            else
 433 c   obtaining the derivatives of omega from cosines
 434              fac10=sqrt(0.5d0*(1-dcos(theta(i+1))))
 435              fac11=sqrt(0.5d0*(1+dcos(theta(i+1))))
 436              fac12=fac10*sina
 437              fac13=fac12*fac12
 438              fac14=sina*sina
 439              do j=1,3
 440                 dcosomega(j,1,i)=(-(0.25d0*cosa/fac11*
 441      &          dcostheta(j,1,i+1)+fac11*dcosalpha(j,1,i))*fac12+
 442      &          (0.25d0/fac10*sina*dcostheta(j,1,i+1)+cosa/sina*
 443      &          fac10*dcosalpha(j,1,i))*(scala2-fac11*cosa))/fac13
 444                 domega(j,1,i)=-1/sino*dcosomega(j,1,i)
 445                 dcosomega(j,2,i)=(((dc_norm(j,i+nres)-scala2*
 446      &          dc_norm(j,i))/vbld(i+1)-0.25d0*cosa/fac11*
 447      &          dcostheta(j,2,i+1)-fac11*dcosalpha(j,2,i))*fac12+
 448      &          (scala2-fac11*cosa)*(0.25d0*sina/fac10*
 449      &          dcostheta(j,2,i+1)+fac10*cosa/sina*dcosalpha(j,2,i)
 450      &          ))/fac13
 451                 domega(j,2,i)=-1/sino*dcosomega(j,2,i)
 452                 dcosomega(j,3,i)=1/fac10*((1/vbld(i+nres)*(dc_norm(j,i)-
 453      &          scala2*dc_norm(j,i+nres))-fac11*dcosalpha(j,3,i))*sina+
 454      &          (scala2-fac11*cosa)*(cosa/sina*dcosalpha(j,3,i)))/fac14
 455                 domega(j,3,i)=-1/sino*dcosomega(j,3,i)
 456             enddo
 457           endif
 458         endif
 459        enddo
 460 #endif
 461 #if defined(MPI) && defined(PARINTDER)
 462       if (nfgtasks.gt.1) then
 463 #ifdef DEBUG
 464        write (iout,*) "Gather dtheta"
 465 cd      call flush(iout)
 466 c      write (iout,*) "dtheta before gather"
 467 c      do i=1,nres
 468 c        write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),k=1,3),j=1,2)
 469 c      enddo
 470 #endif
 471       call MPI_Gatherv(dtheta(1,1,ithet_start),ithet_count(fg_rank),
 472      &  MPI_THET,dtheta(1,1,1),ithet_count(0),ithet_displ(0),MPI_THET,
 473      &  king,FG_COMM,IERROR)
 474 #ifdef DEBUG
 475 cd      write (iout,*) "Gather dphi"
 476 cd      call flush(iout)
 477       write (iout,*) "dphi before gather"
 478       do i=1,nres
 479         write (iout,'(i3,3(3f8.5,3x))') i,((dphi(j,k,i),k=1,3),j=1,3)
 480       enddo
 481 #endif
 482       call MPI_Gatherv(dphi(1,1,iphi1_start),iphi1_count(fg_rank),
 483      &  MPI_GAM,dphi(1,1,1),iphi1_count(0),iphi1_displ(0),MPI_GAM,
 484      &  king,FG_COMM,IERROR)
 485 cd      write (iout,*) "Gather dalpha"
 486 cd      call flush(iout)
 487 #ifdef CRYST_SC
 488       call MPI_Gatherv(dalpha(1,1,ibond_start),ibond_count(fg_rank),
 489      &  MPI_GAM,dalpha(1,1,1),ibond_count(0),ibond_displ(0),MPI_GAM,
 490      &  king,FG_COMM,IERROR)
 491 cd      write (iout,*) "Gather domega"
 492 cd      call flush(iout)
 493       call MPI_Gatherv(domega(1,1,ibond_start),ibond_count(fg_rank),
 494      &  MPI_GAM,domega(1,1,1),ibond_count(0),ibond_displ(0),MPI_GAM,
 495      &  king,FG_COMM,IERROR)
 496 #endif
 497       endif
 498 #endif
 499 #ifdef DEBUG
 500       write (iout,*) "dtheta after gather"
 501       do i=1,nres
 502         write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),j=1,3),j=1,2)
 503       enddo
 504       write (iout,*) "dphi after gather"
 505       do i=1,nres
 506         write (iout,'(i3,3(3f8.5,3x))') i,((dphi(j,k,i),j=1,3),k=1,3)
 507       enddo
 508 #endif
 509       return
 510       end
 511
 512       subroutine checkintcartgrad
 513       implicit real*8 (a-h,o-z)
 514       include 'DIMENSIONS'
 515 #ifdef MPI
 516       include 'mpif.h'
 517 #endif
 518       include 'COMMON.CHAIN'
 519       include 'COMMON.VAR'
 520       include 'COMMON.GEO'
 521       include 'COMMON.INTERACT'
 522       include 'COMMON.DERIV'
 523       include 'COMMON.IOUNITS'
 524       include 'COMMON.SETUP'
 525       double precision dthetanum(3,2,maxres),dphinum(3,3,maxres)
 526      & ,dalphanum(3,3,maxres), domeganum(3,3,maxres)
 527       double precision theta_s(maxres),phi_s(maxres),alph_s(maxres),
 528      & omeg_s(maxres),dc_norm_s(3)
 529       double precision aincr /1.0d-5/
 530
 531       do i=1,nres
 532         phi_s(i)=phi(i)
 533         theta_s(i)=theta(i)
 534         alph_s(i)=alph(i)
 535         omeg_s(i)=omeg(i)
 536       enddo
 537 c Check theta gradient
 538       write (iout,*)
 539      & "Analytical (upper) and numerical (lower) gradient of theta"
 540       write (iout,*)
 541       do i=3,nres
 542         do j=1,3
 543           dcji=dc(j,i-2)
 544           dc(j,i-2)=dcji+aincr
 545           call chainbuild_cart
 546           call int_from_cart1(.false.)
 547           dthetanum(j,1,i)=(theta(i)-theta_s(i))/aincr
 548           dc(j,i-2)=dcji
 549           dcji=dc(j,i-1)
 550           dc(j,i-1)=dc(j,i-1)+aincr
 551           call chainbuild_cart
 552           dthetanum(j,2,i)=(theta(i)-theta_s(i))/aincr
 553           dc(j,i-1)=dcji
 554         enddo
 555         write (iout,'(i5,3f10.5,5x,3f10.5)') i,(dtheta(j,1,i),j=1,3),
 556      &    (dtheta(j,2,i),j=1,3)
 557         write (iout,'(5x,3f10.5,5x,3f10.5)') (dthetanum(j,1,i),j=1,3),
 558      &    (dthetanum(j,2,i),j=1,3)
 559         write (iout,'(5x,3f10.5,5x,3f10.5)')
 560      &    (dthetanum(j,1,i)/dtheta(j,1,i),j=1,3),
 561      &    (dthetanum(j,2,i)/dtheta(j,2,i),j=1,3)
 562         write (iout,*)
 563       enddo
 564 c Check gamma gradient
 565       write (iout,*)
 566      & "Analytical (upper) and numerical (lower) gradient of gamma"
 567       do i=4,nres
 568         do j=1,3
 569           dcji=dc(j,i-3)
 570           dc(j,i-3)=dcji+aincr
 571           call chainbuild_cart
 572           dphinum(j,1,i)=(phi(i)-phi_s(i))/aincr
 573           dc(j,i-3)=dcji
 574           dcji=dc(j,i-2)
 575           dc(j,i-2)=dcji+aincr
 576           call chainbuild_cart
 577           dphinum(j,2,i)=(phi(i)-phi_s(i))/aincr
 578           dc(j,i-2)=dcji
 579           dcji=dc(j,i-1)
 580           dc(j,i-1)=dc(j,i-1)+aincr
 581           call chainbuild_cart
 582           dphinum(j,3,i)=(phi(i)-phi_s(i))/aincr
 583           dc(j,i-1)=dcji
 584         enddo
 585         write (iout,'(i5,3(3f10.5,5x))') i,(dphi(j,1,i),j=1,3),
 586      &    (dphi(j,2,i),j=1,3),(dphi(j,3,i),j=1,3)
 587         write (iout,'(5x,3(3f10.5,5x))') (dphinum(j,1,i),j=1,3),
 588      &    (dphinum(j,2,i),j=1,3),(dphinum(j,3,i),j=1,3)
 589         write (iout,'(5x,3(3f10.5,5x))')
 590      &    (dphinum(j,1,i)/dphi(j,1,i),j=1,3),
 591      &    (dphinum(j,2,i)/dphi(j,2,i),j=1,3),
 592      &    (dphinum(j,3,i)/dphi(j,3,i),j=1,3)
 593         write (iout,*)
 594       enddo
 595 c Check alpha gradient
 596       write (iout,*)
 597      & "Analytical (upper) and numerical (lower) gradient of alpha"
 598       do i=2,nres-1
 599        if(itype(i).ne.10) then
 600             do j=1,3
 601               dcji=dc(j,i-1)
 602               dc(j,i-1)=dcji+aincr
 603               call chainbuild_cart
 604               dalphanum(j,1,i)=(alph(i)-alph_s(i))
 605      &        /aincr
 606               dc(j,i-1)=dcji
 607               dcji=dc(j,i)
 608               dc(j,i)=dcji+aincr
 609               call chainbuild_cart
 610               dalphanum(j,2,i)=(alph(i)-alph_s(i))
 611      &        /aincr
 612               dc(j,i)=dcji
 613               dcji=dc(j,i+nres)
 614               dc(j,i+nres)=dc(j,i+nres)+aincr
 615               call chainbuild_cart
 616               dalphanum(j,3,i)=(alph(i)-alph_s(i))
 617      &        /aincr
 618              dc(j,i+nres)=dcji
 619             enddo
 620           endif
 621         write (iout,'(i5,3(3f10.5,5x))') i,(dalpha(j,1,i),j=1,3),
 622      &    (dalpha(j,2,i),j=1,3),(dalpha(j,3,i),j=1,3)
 623         write (iout,'(5x,3(3f10.5,5x))') (dalphanum(j,1,i),j=1,3),
 624      &    (dalphanum(j,2,i),j=1,3),(dalphanum(j,3,i),j=1,3)
 625         write (iout,'(5x,3(3f10.5,5x))')
 626      &    (dalphanum(j,1,i)/dalpha(j,1,i),j=1,3),
 627      &    (dalphanum(j,2,i)/dalpha(j,2,i),j=1,3),
 628      &    (dalphanum(j,3,i)/dalpha(j,3,i),j=1,3)
 629         write (iout,*)
 630       enddo
 631 c     Check omega gradient
 632       write (iout,*)
 633      & "Analytical (upper) and numerical (lower) gradient of omega"
 634       do i=2,nres-1
 635        if(itype(i).ne.10) then
 636             do j=1,3
 637               dcji=dc(j,i-1)
 638               dc(j,i-1)=dcji+aincr
 639               call chainbuild_cart
 640               domeganum(j,1,i)=(omeg(i)-omeg_s(i))
 641      &        /aincr
 642               dc(j,i-1)=dcji
 643               dcji=dc(j,i)
 644               dc(j,i)=dcji+aincr
 645               call chainbuild_cart
 646               domeganum(j,2,i)=(omeg(i)-omeg_s(i))
 647      &        /aincr
 648               dc(j,i)=dcji
 649               dcji=dc(j,i+nres)
 650               dc(j,i+nres)=dc(j,i+nres)+aincr
 651               call chainbuild_cart
 652               domeganum(j,3,i)=(omeg(i)-omeg_s(i))
 653      &        /aincr
 654              dc(j,i+nres)=dcji
 655             enddo
 656           endif
 657         write (iout,'(i5,3(3f10.5,5x))') i,(domega(j,1,i),j=1,3),
 658      &    (domega(j,2,i),j=1,3),(domega(j,3,i),j=1,3)
 659         write (iout,'(5x,3(3f10.5,5x))') (domeganum(j,1,i),j=1,3),
 660      &    (domeganum(j,2,i),j=1,3),(domeganum(j,3,i),j=1,3)
 661         write (iout,'(5x,3(3f10.5,5x))')
 662      &    (domeganum(j,1,i)/domega(j,1,i),j=1,3),
 663      &    (domeganum(j,2,i)/domega(j,2,i),j=1,3),
 664      &    (domeganum(j,3,i)/domega(j,3,i),j=1,3)
 665         write (iout,*)
 666       enddo
 667       return
 668       end
 669
 670       subroutine chainbuild_cart
 671       implicit real*8 (a-h,o-z)
 672       include 'DIMENSIONS'
 673 #ifdef MPI
 674       include 'mpif.h'
 675 #endif
 676       include 'COMMON.SETUP'
 677       include 'COMMON.CHAIN'
 678       include 'COMMON.LOCAL'
 679       include 'COMMON.TIME1'
 680       include 'COMMON.IOUNITS'
 681
 682 #ifdef MPI
 683       if (nfgtasks.gt.1) then
 684 c        write (iout,*) "BCAST in chainbuild_cart"
 685 c        call flush(iout)
 686 c Broadcast the order to build the chain and compute internal coordinates
 687 c to the slaves. The slaves receive the order in ERGASTULUM.
 688         time00=MPI_Wtime()
 689 c      write (iout,*) "CHAINBUILD_CART: DC before BCAST"
 690 c      do i=0,nres
 691 c        write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3),
 692 c     &   (dc(j,i+nres),j=1,3)
 693 c      enddo
 694         if (fg_rank.eq.0)
 695      &    call MPI_Bcast(7,1,MPI_INTEGER,king,FG_COMM,IERROR)
 696         time_bcast7=time_bcast7+MPI_Wtime()-time00
 697         time01=MPI_Wtime()
 698         call MPI_Bcast(dc(1,0),6*(nres+1),MPI_DOUBLE_PRECISION,
 699      &    king,FG_COMM,IERR)
 700 c      write (iout,*) "CHAINBUILD_CART: DC after BCAST"
 701 c      do i=0,nres
 702 c        write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3),
 703 c     &   (dc(j,i+nres),j=1,3)
 704 c      enddo
 705 c        write (iout,*) "End BCAST in chainbuild_cart"
 706 c        call flush(iout)
 707         time_bcast=time_bcast+MPI_Wtime()-time00
 708         time_bcastc=time_bcastc+MPI_Wtime()-time01
 709       endif
 710 #endif
 711       do j=1,3
 712         c(j,1)=dc(j,0)
 713       enddo
 714       do i=2,nres
 715         do j=1,3
 716           c(j,i)=c(j,i-1)+dc(j,i-1)
 717         enddo
 718       enddo
 719       do i=1,nres
 720         do j=1,3
 721           c(j,i+nres)=c(j,i)+dc(j,i+nres)
 722         enddo
 723       enddo
 724 c      write (iout,*) "CHAINBUILD_CART"
 725 c      call cartprint
 726       call int_from_cart1(.false.)
 727       return
 728       end