source/unres/src_MD-M/intcartderiv.F

   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       do i=1,nres
  31         do j=1,3
  32           dtheta(j,1,i)=0.0d0
  33           dtheta(j,2,i)=0.0d0
  34           dphi(j,1,i)=0.0d0
  35           dphi(j,2,i)=0.0d0
  36           dphi(j,3,i)=0.0d0
  37         enddo
  38       enddo
  39 c Derivatives of theta's
  40 #if defined(MPI) && defined(PARINTDER)
  41 c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
  42       do i=max0(ithet_start-1,3),ithet_end
  43 #else
  44       do i=3,nres
  45 #endif
  46         cost=dcos(theta(i))
  47         sint=sqrt(1-cost*cost)
  48         do j=1,3
  49           dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/
  50      &    vbld(i-1)
  51 c          if (itype(i-1).ne.ntyp1)
  52           dtheta(j,1,i)=-dcostheta(j,1,i)/sint
  53           dcostheta(j,2,i)=-(dc_norm(j,i-2)+cost*dc_norm(j,i-1))/
  54      &    vbld(i)
  55 c          if (itype(i-1).ne.ntyp1)
  56           dtheta(j,2,i)=-dcostheta(j,2,i)/sint
  57         enddo
  58       enddo
  59 #if defined(MPI) && defined(PARINTDER)
  60 c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
  61       do i=max0(ithet_start-1,3),ithet_end
  62 #else
  63       do i=3,nres
  64 #endif
  65       if ((itype(i-1).ne.10).and.(itype(i-1).ne.ntyp1)) then
  66         cost1=dcos(omicron(1,i))
  67         sint1=sqrt(1-cost1*cost1)
  68         cost2=dcos(omicron(2,i))
  69         sint2=sqrt(1-cost2*cost2)
  70        do j=1,3
  71 CC Calculate derivative over first omicron (Cai-2,Cai-1,SCi-1)
  72           dcosomicron(j,1,1,i)=-(dc_norm(j,i-1+nres)+
  73      &    cost1*dc_norm(j,i-2))/
  74      &    vbld(i-1)
  75           domicron(j,1,1,i)=-1/sint1*dcosomicron(j,1,1,i)
  76           dcosomicron(j,1,2,i)=-(dc_norm(j,i-2)
  77      &    +cost1*(dc_norm(j,i-1+nres)))/
  78      &    vbld(i-1+nres)
  79           domicron(j,1,2,i)=-1/sint1*dcosomicron(j,1,2,i)
  80 CC Calculate derivative over second omicron Sci-1,Cai-1 Cai
  81 CC Looks messy but better than if in loop
  82           dcosomicron(j,2,1,i)=-(-dc_norm(j,i-1+nres)
  83      &    +cost2*dc_norm(j,i-1))/
  84      &    vbld(i)
  85           domicron(j,2,1,i)=-1/sint2*dcosomicron(j,2,1,i)
  86           dcosomicron(j,2,2,i)=-(dc_norm(j,i-1)
  87      &     +cost2*(-dc_norm(j,i-1+nres)))/
  88      &    vbld(i-1+nres)
  89 c          write(iout,*) "vbld", i,itype(i),vbld(i-1+nres)
  90           domicron(j,2,2,i)=-1/sint2*dcosomicron(j,2,2,i)
  91         enddo
  92        endif
  93       enddo
  94
  95 c Derivatives of phi:
  96 c If phi is 0 or 180 degrees, then the formulas
  97 c have to be derived by power series expansion of the
  98 c conventional formulas around 0 and 180.
  99 #ifdef PARINTDER
 100       do i=iphi1_start,iphi1_end
 101 #else
 102       do i=4,nres
 103 #endif
 104 c        if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1
 105 c     &      .or. itype(i).eq.ntyp1 .or. itype(i-3).eq.ntyp1) cycle
 106 c the conventional case
 107         sint=dsin(theta(i))
 108         sint1=dsin(theta(i-1))
 109         sing=dsin(phi(i))
 110         cost=dcos(theta(i))
 111         cost1=dcos(theta(i-1))
 112         cosg=dcos(phi(i))
 113         scalp=scalar(dc_norm(1,i-3),dc_norm(1,i-1))
 114         fac0=1.0d0/(sint1*sint)
 115         fac1=cost*fac0
 116         fac2=cost1*fac0
 117         fac3=cosg*cost1/(sint1*sint1)
 118         fac4=cosg*cost/(sint*sint)
 119 c    Obtaining the gamma derivatives from sine derivative
 120        if (phi(i).gt.-pi4.and.phi(i).le.pi4.or.
 121      &     phi(i).gt.pi34.and.phi(i).le.pi.or.
 122      &     phi(i).gt.-pi.and.phi(i).le.-pi34) then
 123          call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
 124          call vecpr(dc_norm(1,i-3),dc_norm(1,i-1),vp2)
 125          call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
 126          do j=1,3
 127             ctgt=cost/sint
 128             ctgt1=cost1/sint1
 129             cosg_inv=1.0d0/cosg
 130 c            if (itype(i-1).ne.ntyp1 .and. itype(i-2).ne.ntyp1) then
 131       dsinphi(j,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
 132      &        -(fac0*vp1(j)+sing*dc_norm(j,i-3))*vbld_inv(i-2)
 133             dphi(j,1,i)=cosg_inv*dsinphi(j,1,i)
 134             dsinphi(j,2,i)=
 135      &        -sing*(ctgt1*dtheta(j,2,i-1)+ctgt*dtheta(j,1,i))
 136      &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
 137             dphi(j,2,i)=cosg_inv*dsinphi(j,2,i)
 138             dsinphi(j,3,i)=-sing*ctgt*dtheta(j,2,i)
 139      &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
 140 c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
 141             dphi(j,3,i)=cosg_inv*dsinphi(j,3,i)
 142 c            endif
 143 c Bug fixed 3/24/05 (AL)
 144          enddo
 145 c   Obtaining the gamma derivatives from cosine derivative
 146         else
 147            do j=1,3
 148 c           if (itype(i-1).ne.ntyp1 .and. itype(i-2).ne.ntyp1) then
 149            dcosphi(j,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
 150      &     dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1)-scalp*
 151      &     dc_norm(j,i-3))/vbld(i-2)
 152            dphi(j,1,i)=-1/sing*dcosphi(j,1,i)
 153            dcosphi(j,2,i)=fac1*dcostheta(j,2,i-1)+fac2*
 154      &     dcostheta(j,1,i)+fac3*dcostheta(j,2,i-1)+fac4*
 155      &     dcostheta(j,1,i)
 156            dphi(j,2,i)=-1/sing*dcosphi(j,2,i)
 157            dcosphi(j,3,i)=fac2*dcostheta(j,2,i)+fac4*
 158      &     dcostheta(j,2,i)-fac0*(dc_norm(j,i-3)-scalp*
 159      &     dc_norm(j,i-1))/vbld(i)
 160            dphi(j,3,i)=-1/sing*dcosphi(j,3,i)
 161 c           endif
 162          enddo
 163         endif
 164       enddo
 165 Calculate derivative of Tauangle
 166       do i=1,nres-1
 167        do j=1,3
 168         dc_norm2(j,i+nres)=-dc_norm(j,i+nres)
 169        enddo
 170       enddo
 171 #ifdef PARINTDER
 172       do i=itau_start,itau_end
 173 #else
 174       do i=3,nres
 175 #endif
 176        if ((itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10)) cycle
 177 c       if ((itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10).or.
 178 c     &     (itype(i-1).eq.ntyp1).or.(itype(i).eq.ntyp1)) cycle
 179 cc dtauangle(j,intertyp,dervityp,residue number)
 180 cc INTERTYP=1 SC...Ca...Ca..Ca
 181 c the conventional case
 182         sint=dsin(theta(i))
 183         sint1=dsin(omicron(2,i-1))
 184         sing=dsin(tauangle(1,i))
 185         cost=dcos(theta(i))
 186         cost1=dcos(omicron(2,i-1))
 187         cosg=dcos(tauangle(1,i))
 188         do j=1,3
 189         dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
 190 cc       write(iout,*) dc_norm2(j,i-2+nres),"dcnorm"
 191         enddo
 192         scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1))
 193         fac0=1.0d0/(sint1*sint)
 194         fac1=cost*fac0
 195         fac2=cost1*fac0
 196         fac3=cosg*cost1/(sint1*sint1)
 197         fac4=cosg*cost/(sint*sint)
 198 cc         write(iout,*) "faki",fac0,fac1,fac2,fac3,fac4
 199 c    Obtaining the gamma derivatives from sine derivative
 200        if (tauangle(1,i).gt.-pi4.and.tauangle(1,i).le.pi4.or.
 201      &     tauangle(1,i).gt.pi34.and.tauangle(1,i).le.pi.or.
 202      &     tauangle(1,i).gt.-pi.and.tauangle(1,i).le.-pi34) then
 203          call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
 204          call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1),vp2)
 205          call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
 206         do j=1,3
 207             ctgt=cost/sint
 208             ctgt1=cost1/sint1
 209             cosg_inv=1.0d0/cosg
 210             dsintau(j,1,1,i)=-sing*ctgt1*domicron(j,2,2,i-1)
 211      &-(fac0*vp1(j)+sing*(dc_norm2(j,i-2+nres)))
 212      & *vbld_inv(i-2+nres)
 213             dtauangle(j,1,1,i)=cosg_inv*dsintau(j,1,1,i)
 214             dsintau(j,1,2,i)=
 215      &        -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*dtheta(j,1,i))
 216      &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
 217 c            write(iout,*) "dsintau", dsintau(j,1,2,i)
 218             dtauangle(j,1,2,i)=cosg_inv*dsintau(j,1,2,i)
 219 c Bug fixed 3/24/05 (AL)
 220             dsintau(j,1,3,i)=-sing*ctgt*dtheta(j,2,i)
 221      &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
 222 c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
 223             dtauangle(j,1,3,i)=cosg_inv*dsintau(j,1,3,i)
 224          enddo
 225 c   Obtaining the gamma derivatives from cosine derivative
 226         else
 227            do j=1,3
 228            dcostau(j,1,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
 229      &     dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1)-scalp*
 230      &     (dc_norm2(j,i-2+nres)))/vbld(i-2+nres)
 231            dtauangle(j,1,1,i)=-1/sing*dcostau(j,1,1,i)
 232            dcostau(j,1,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
 233      &     dcostheta(j,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
 234      &     dcostheta(j,1,i)
 235            dtauangle(j,1,2,i)=-1/sing*dcostau(j,1,2,i)
 236            dcostau(j,1,3,i)=fac2*dcostheta(j,2,i)+fac4*
 237      &     dcostheta(j,2,i)-fac0*(-dc_norm(j,i-2+nres)-scalp*
 238      &     dc_norm(j,i-1))/vbld(i)
 239            dtauangle(j,1,3,i)=-1/sing*dcostau(j,1,3,i)
 240 c         write (iout,*) "else",i
 241          enddo
 242         endif
 243 c        do k=1,3
 244 c        write(iout,*) "tu",i,k,(dtauangle(j,1,k,i),j=1,3)
 245 c        enddo
 246       enddo
 247 CC Second case Ca...Ca...Ca...SC
 248 #ifdef PARINTDER
 249       do i=itau_start,itau_end
 250 #else
 251       do i=4,nres
 252 #endif
 253        if ((itype(i-1).eq.ntyp1).or.(itype(i-1).eq.10).or.
 254      &    (itype(i-2).eq.ntyp1).or.(itype(i-3).eq.ntyp1)) cycle
 255 c the conventional case
 256         sint=dsin(omicron(1,i))
 257         sint1=dsin(theta(i-1))
 258         sing=dsin(tauangle(2,i))
 259         cost=dcos(omicron(1,i))
 260         cost1=dcos(theta(i-1))
 261         cosg=dcos(tauangle(2,i))
 262 c        do j=1,3
 263 c        dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
 264 c        enddo
 265         scalp=scalar(dc_norm(1,i-3),dc_norm(1,i-1+nres))
 266         fac0=1.0d0/(sint1*sint)
 267         fac1=cost*fac0
 268         fac2=cost1*fac0
 269         fac3=cosg*cost1/(sint1*sint1)
 270         fac4=cosg*cost/(sint*sint)
 271 c    Obtaining the gamma derivatives from sine derivative
 272        if (tauangle(2,i).gt.-pi4.and.tauangle(2,i).le.pi4.or.
 273      &     tauangle(2,i).gt.pi34.and.tauangle(2,i).le.pi.or.
 274      &     tauangle(2,i).gt.-pi.and.tauangle(2,i).le.-pi34) then
 275          call vecpr(dc_norm2(1,i-1+nres),dc_norm(1,i-2),vp1)
 276          call vecpr(dc_norm(1,i-3),dc_norm(1,i-1+nres),vp2)
 277          call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
 278         do j=1,3
 279             ctgt=cost/sint
 280             ctgt1=cost1/sint1
 281             cosg_inv=1.0d0/cosg
 282             dsintau(j,2,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
 283      &        +(fac0*vp1(j)-sing*dc_norm(j,i-3))*vbld_inv(i-2)
 284 c       write(iout,*) i,j,dsintau(j,2,1,i),sing*ctgt1*dtheta(j,1,i-1),
 285 c     &fac0*vp1(j),sing*dc_norm(j,i-3),vbld_inv(i-2),"dsintau(2,1)"
 286             dtauangle(j,2,1,i)=cosg_inv*dsintau(j,2,1,i)
 287             dsintau(j,2,2,i)=
 288      &        -sing*(ctgt1*dtheta(j,2,i-1)+ctgt*domicron(j,1,1,i))
 289      &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
 290 c            write(iout,*) "sprawdzenie",i,j,sing*ctgt1*dtheta(j,2,i-1),
 291 c     & sing*ctgt*domicron(j,1,2,i),
 292 c     & (fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
 293             dtauangle(j,2,2,i)=cosg_inv*dsintau(j,2,2,i)
 294 c Bug fixed 3/24/05 (AL)
 295             dsintau(j,2,3,i)=-sing*ctgt*domicron(j,1,2,i)
 296      &       +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))*vbld_inv(i-1+nres)
 297 c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
 298             dtauangle(j,2,3,i)=cosg_inv*dsintau(j,2,3,i)
 299          enddo
 300 c   Obtaining the gamma derivatives from cosine derivative
 301         else
 302            do j=1,3
 303            dcostau(j,2,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
 304      &     dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
 305      &     dc_norm(j,i-3))/vbld(i-2)
 306            dtauangle(j,2,1,i)=-1/sing*dcostau(j,2,1,i)
 307            dcostau(j,2,2,i)=fac1*dcostheta(j,2,i-1)+fac2*
 308      &     dcosomicron(j,1,1,i)+fac3*dcostheta(j,2,i-1)+fac4*
 309      &     dcosomicron(j,1,1,i)
 310            dtauangle(j,2,2,i)=-1/sing*dcostau(j,2,2,i)
 311            dcostau(j,2,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
 312      &     dcosomicron(j,1,2,i)-fac0*(dc_norm(j,i-3)-scalp*
 313      &     dc_norm(j,i-1+nres))/vbld(i-1+nres)
 314            dtauangle(j,2,3,i)=-1/sing*dcostau(j,2,3,i)
 315 c        write(iout,*) i,j,"else", dtauangle(j,2,3,i)
 316          enddo
 317         endif
 318       enddo
 319
 320 CCC third case SC...Ca...Ca...SC
 321 #ifdef PARINTDER
 322
 323       do i=itau_start,itau_end
 324 #else
 325       do i=3,nres
 326 #endif
 327 c the conventional case
 328       if ((itype(i-1).eq.ntyp1).or.(itype(i-1).eq.10).or.
 329      &(itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10)) cycle
 330         sint=dsin(omicron(1,i))
 331         sint1=dsin(omicron(2,i-1))
 332         sing=dsin(tauangle(3,i))
 333         cost=dcos(omicron(1,i))
 334         cost1=dcos(omicron(2,i-1))
 335         cosg=dcos(tauangle(3,i))
 336         do j=1,3
 337         dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
 338 c        dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
 339         enddo
 340         scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres))
 341         fac0=1.0d0/(sint1*sint)
 342         fac1=cost*fac0
 343         fac2=cost1*fac0
 344         fac3=cosg*cost1/(sint1*sint1)
 345         fac4=cosg*cost/(sint*sint)
 346 c    Obtaining the gamma derivatives from sine derivative
 347        if (tauangle(3,i).gt.-pi4.and.tauangle(3,i).le.pi4.or.
 348      &     tauangle(3,i).gt.pi34.and.tauangle(3,i).le.pi.or.
 349      &     tauangle(3,i).gt.-pi.and.tauangle(3,i).le.-pi34) then
 350          call vecpr(dc_norm(1,i-1+nres),dc_norm(1,i-2),vp1)
 351          call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres),vp2)
 352          call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
 353         do j=1,3
 354             ctgt=cost/sint
 355             ctgt1=cost1/sint1
 356             cosg_inv=1.0d0/cosg
 357             dsintau(j,3,1,i)=-sing*ctgt1*domicron(j,2,2,i-1)
 358      &        -(fac0*vp1(j)-sing*dc_norm(j,i-2+nres))
 359      &        *vbld_inv(i-2+nres)
 360             dtauangle(j,3,1,i)=cosg_inv*dsintau(j,3,1,i)
 361             dsintau(j,3,2,i)=
 362      &        -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*domicron(j,1,1,i))
 363      &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
 364             dtauangle(j,3,2,i)=cosg_inv*dsintau(j,3,2,i)
 365 c Bug fixed 3/24/05 (AL)
 366             dsintau(j,3,3,i)=-sing*ctgt*domicron(j,1,2,i)
 367      &        +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))
 368      &        *vbld_inv(i-1+nres)
 369 c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
 370             dtauangle(j,3,3,i)=cosg_inv*dsintau(j,3,3,i)
 371          enddo
 372 c   Obtaining the gamma derivatives from cosine derivative
 373         else
 374            do j=1,3
 375            dcostau(j,3,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
 376      &     dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
 377      &     dc_norm2(j,i-2+nres))/vbld(i-2+nres)
 378            dtauangle(j,3,1,i)=-1/sing*dcostau(j,3,1,i)
 379            dcostau(j,3,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
 380      &     dcosomicron(j,1,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
 381      &     dcosomicron(j,1,1,i)
 382            dtauangle(j,3,2,i)=-1/sing*dcostau(j,3,2,i)
 383            dcostau(j,3,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
 384      &     dcosomicron(j,1,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp*
 385      &     dc_norm(j,i-1+nres))/vbld(i-1+nres)
 386            dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i)
 387 c          write(iout,*) "else",i
 388          enddo
 389         endif
 390       enddo
 391
 392 #ifdef CRYST_SC
 393 c   Derivatives of side-chain angles alpha and omega
 394 #if defined(MPI) && defined(PARINTDER)
 395         do i=ibond_start,ibond_end
 396 #else
 397         do i=2,nres-1
 398 #endif
 399           if(itype(i).ne.10 .and. itype(i).ne.ntyp1) then
 400              fac5=1.0d0/dsqrt(2*(1+dcos(theta(i+1))))
 401              fac6=fac5/vbld(i)
 402              fac7=fac5*fac5
 403              fac8=fac5/vbld(i+1)
 404              fac9=fac5/vbld(i+nres)
 405              scala1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
 406              scala2=scalar(dc_norm(1,i),dc_norm(1,i+nres))
 407              cosa=dsqrt(0.5d0/(1.0d0+dcos(theta(i+1))))*(
 408      &       scalar(dC_norm(1,i),dC_norm(1,i+nres))
 409      &       -scalar(dC_norm(1,i-1),dC_norm(1,i+nres)))
 410              sina=sqrt(1-cosa*cosa)
 411              sino=dsin(omeg(i))
 412 c             write (iout,*) "i",i," cosa",cosa," sina",sina," sino",sino
 413              do j=1,3
 414                 dcosalpha(j,1,i)=fac6*(scala1*dc_norm(j,i-1)-
 415      &          dc_norm(j,i+nres))-cosa*fac7*dcostheta(j,1,i+1)
 416                 dalpha(j,1,i)=-1/sina*dcosalpha(j,1,i)
 417                 dcosalpha(j,2,i)=fac8*(dc_norm(j,i+nres)-
 418      &          scala2*dc_norm(j,i))-cosa*fac7*dcostheta(j,2,i+1)
 419                 dalpha(j,2,i)=-1/sina*dcosalpha(j,2,i)
 420                 dcosalpha(j,3,i)=(fac9*(dc_norm(j,i)-
 421      &          dc_norm(j,i-1))-(cosa*dc_norm(j,i+nres))/
 422      &          vbld(i+nres))
 423                 dalpha(j,3,i)=-1/sina*dcosalpha(j,3,i)
 424             enddo
 425 c obtaining the derivatives of omega from sines
 426             if(omeg(i).gt.-pi4.and.omeg(i).le.pi4.or.
 427      &         omeg(i).gt.pi34.and.omeg(i).le.pi.or.
 428      &         omeg(i).gt.-pi.and.omeg(i).le.-pi34) then
 429                fac15=dcos(theta(i+1))/(dsin(theta(i+1))*
 430      &         dsin(theta(i+1)))
 431                fac16=dcos(alph(i))/(dsin(alph(i))*dsin(alph(i)))
 432                fac17=1.0d0/(dsin(theta(i+1))*dsin(alph(i)))
 433                call vecpr(dc_norm(1,i+nres),dc_norm(1,i),vo1)
 434                call vecpr(dc_norm(1,i+nres),dc_norm(1,i-1),vo2)
 435                call vecpr(dc_norm(1,i),dc_norm(1,i-1),vo3)
 436                coso_inv=1.0d0/dcos(omeg(i))
 437                do j=1,3
 438                  dsinomega(j,1,i)=sino*(fac15*dcostheta(j,1,i+1)
 439      &           +fac16*dcosalpha(j,1,i))-fac17/vbld(i)*vo1(j)-(
 440      &           sino*dc_norm(j,i-1))/vbld(i)
 441                  domega(j,1,i)=coso_inv*dsinomega(j,1,i)
 442                  dsinomega(j,2,i)=sino*(fac15*dcostheta(j,2,i+1)
 443      &           +fac16*dcosalpha(j,2,i))+fac17/vbld(i+1)*vo2(j)
 444      &           -sino*dc_norm(j,i)/vbld(i+1)
 445                  domega(j,2,i)=coso_inv*dsinomega(j,2,i)
 446                  dsinomega(j,3,i)=sino*fac16*dcosalpha(j,3,i)-
 447      &           fac17/vbld(i+nres)*vo3(j)-sino*dc_norm(j,i+nres)/
 448      &           vbld(i+nres)
 449                  domega(j,3,i)=coso_inv*dsinomega(j,3,i)
 450               enddo
 451            else
 452 c   obtaining the derivatives of omega from cosines
 453              fac10=sqrt(0.5d0*(1-dcos(theta(i+1))))
 454              fac11=sqrt(0.5d0*(1+dcos(theta(i+1))))
 455              fac12=fac10*sina
 456              fac13=fac12*fac12
 457              fac14=sina*sina
 458              do j=1,3
 459                 dcosomega(j,1,i)=(-(0.25d0*cosa/fac11*
 460      &          dcostheta(j,1,i+1)+fac11*dcosalpha(j,1,i))*fac12+
 461      &          (0.25d0/fac10*sina*dcostheta(j,1,i+1)+cosa/sina*
 462      &          fac10*dcosalpha(j,1,i))*(scala2-fac11*cosa))/fac13
 463                 domega(j,1,i)=-1/sino*dcosomega(j,1,i)
 464                 dcosomega(j,2,i)=(((dc_norm(j,i+nres)-scala2*
 465      &          dc_norm(j,i))/vbld(i+1)-0.25d0*cosa/fac11*
 466      &          dcostheta(j,2,i+1)-fac11*dcosalpha(j,2,i))*fac12+
 467      &          (scala2-fac11*cosa)*(0.25d0*sina/fac10*
 468      &          dcostheta(j,2,i+1)+fac10*cosa/sina*dcosalpha(j,2,i)
 469      &          ))/fac13
 470                 domega(j,2,i)=-1/sino*dcosomega(j,2,i)
 471                 dcosomega(j,3,i)=1/fac10*((1/vbld(i+nres)*(dc_norm(j,i)-
 472      &          scala2*dc_norm(j,i+nres))-fac11*dcosalpha(j,3,i))*sina+
 473      &          (scala2-fac11*cosa)*(cosa/sina*dcosalpha(j,3,i)))/fac14
 474                 domega(j,3,i)=-1/sino*dcosomega(j,3,i)
 475             enddo
 476           endif
 477          else
 478            do j=1,3
 479              do k=1,3
 480                dalpha(k,j,i)=0.0d0
 481                domega(k,j,i)=0.0d0
 482              enddo
 483            enddo
 484          endif
 485        enddo
 486 #endif
 487 #if defined(MPI) && defined(PARINTDER)
 488       if (nfgtasks.gt.1) then
 489 #ifdef DEBUG
 490 cd      write (iout,*) "Gather dtheta"
 491 cd      call flush(iout)
 492       write (iout,*) "dtheta before gather"
 493       do i=1,nres
 494         write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),k=1,3),j=1,2)
 495       enddo
 496 #endif
 497       call MPI_Gatherv(dtheta(1,1,ithet_start),ithet_count(fg_rank),
 498      &  MPI_THET,dtheta(1,1,1),ithet_count(0),ithet_displ(0),MPI_THET,
 499      &  king,FG_COMM,IERROR)
 500 #ifdef DEBUG
 501 cd      write (iout,*) "Gather dphi"
 502 cd      call flush(iout)
 503       write (iout,*) "dphi before gather"
 504       do i=1,nres
 505         write (iout,'(i3,3(3f8.5,3x))') i,((dphi(j,k,i),k=1,3),j=1,3)
 506       enddo
 507 #endif
 508       call MPI_Gatherv(dphi(1,1,iphi1_start),iphi1_count(fg_rank),
 509      &  MPI_GAM,dphi(1,1,1),iphi1_count(0),iphi1_displ(0),MPI_GAM,
 510      &  king,FG_COMM,IERROR)
 511 cd      write (iout,*) "Gather dalpha"
 512 cd      call flush(iout)
 513 #ifdef CRYST_SC
 514       call MPI_Gatherv(dalpha(1,1,ibond_start),ibond_count(fg_rank),
 515      &  MPI_GAM,dalpha(1,1,1),ibond_count(0),ibond_displ(0),MPI_GAM,
 516      &  king,FG_COMM,IERROR)
 517 cd      write (iout,*) "Gather domega"
 518 cd      call flush(iout)
 519       call MPI_Gatherv(domega(1,1,ibond_start),ibond_count(fg_rank),
 520      &  MPI_GAM,domega(1,1,1),ibond_count(0),ibond_displ(0),MPI_GAM,
 521      &  king,FG_COMM,IERROR)
 522 #endif
 523       endif
 524 #endif
 525 #ifdef DEBUG
 526       write (iout,*) "dtheta after gather"
 527       do i=1,nres
 528         write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),j=1,3),k=1,2)
 529       enddo
 530       write (iout,*) "dphi after gather"
 531       do i=1,nres
 532         write (iout,'(i3,3(3f8.5,3x))') i,((dphi(j,k,i),j=1,3),k=1,3)
 533       enddo
 534       write (iout,*) "dalpha after gather"
 535       do i=1,nres
 536         write (iout,'(i3,3(3f8.5,3x))') i,((dalpha(j,k,i),j=1,3),k=1,3)
 537       enddo
 538       write (iout,*) "domega after gather"
 539       do i=1,nres
 540         write (iout,'(i3,3(3f8.5,3x))') i,((domega(j,k,i),j=1,3),k=1,3)
 541       enddo
 542 #endif
 543       return
 544       end
 545
 546       subroutine checkintcartgrad
 547       implicit real*8 (a-h,o-z)
 548       include 'DIMENSIONS'
 549 #ifdef MPI
 550       include 'mpif.h'
 551 #endif
 552       include 'COMMON.CHAIN'
 553       include 'COMMON.VAR'
 554       include 'COMMON.GEO'
 555       include 'COMMON.INTERACT'
 556       include 'COMMON.DERIV'
 557       include 'COMMON.IOUNITS'
 558       include 'COMMON.SETUP'
 559       double precision dthetanum(3,2,maxres),dphinum(3,3,maxres)
 560      & ,dalphanum(3,3,maxres), domeganum(3,3,maxres)
 561       double precision theta_s(maxres),phi_s(maxres),alph_s(maxres),
 562      & omeg_s(maxres),dc_norm_s(3)
 563       double precision aincr /1.0d-5/
 564
 565       do i=1,nres
 566         phi_s(i)=phi(i)
 567         theta_s(i)=theta(i)
 568         alph_s(i)=alph(i)
 569         omeg_s(i)=omeg(i)
 570       enddo
 571 c Check theta gradient
 572       write (iout,*)
 573      & "Analytical (upper) and numerical (lower) gradient of theta"
 574       write (iout,*)
 575       do i=3,nres
 576         do j=1,3
 577           dcji=dc(j,i-2)
 578           dc(j,i-2)=dcji+aincr
 579           call chainbuild_cart
 580           call int_from_cart1(.false.)
 581           dthetanum(j,1,i)=(theta(i)-theta_s(i))/aincr
 582           dc(j,i-2)=dcji
 583           dcji=dc(j,i-1)
 584           dc(j,i-1)=dc(j,i-1)+aincr
 585           call chainbuild_cart
 586           dthetanum(j,2,i)=(theta(i)-theta_s(i))/aincr
 587           dc(j,i-1)=dcji
 588         enddo
 589         write (iout,'(i5,3f10.5,5x,3f10.5)') i,(dtheta(j,1,i),j=1,3),
 590      &    (dtheta(j,2,i),j=1,3)
 591         write (iout,'(5x,3f10.5,5x,3f10.5)') (dthetanum(j,1,i),j=1,3),
 592      &    (dthetanum(j,2,i),j=1,3)
 593         write (iout,'(5x,3f10.5,5x,3f10.5)')
 594      &    (dthetanum(j,1,i)/dtheta(j,1,i),j=1,3),
 595      &    (dthetanum(j,2,i)/dtheta(j,2,i),j=1,3)
 596         write (iout,*)
 597       enddo
 598 c Check gamma gradient
 599       write (iout,*)
 600      & "Analytical (upper) and numerical (lower) gradient of gamma"
 601       do i=4,nres
 602         do j=1,3
 603           dcji=dc(j,i-3)
 604           dc(j,i-3)=dcji+aincr
 605           call chainbuild_cart
 606           dphinum(j,1,i)=(phi(i)-phi_s(i))/aincr
 607           dc(j,i-3)=dcji
 608           dcji=dc(j,i-2)
 609           dc(j,i-2)=dcji+aincr
 610           call chainbuild_cart
 611           dphinum(j,2,i)=(phi(i)-phi_s(i))/aincr
 612           dc(j,i-2)=dcji
 613           dcji=dc(j,i-1)
 614           dc(j,i-1)=dc(j,i-1)+aincr
 615           call chainbuild_cart
 616           dphinum(j,3,i)=(phi(i)-phi_s(i))/aincr
 617           dc(j,i-1)=dcji
 618         enddo
 619         write (iout,'(i5,3(3f10.5,5x))') i,(dphi(j,1,i),j=1,3),
 620      &    (dphi(j,2,i),j=1,3),(dphi(j,3,i),j=1,3)
 621         write (iout,'(5x,3(3f10.5,5x))') (dphinum(j,1,i),j=1,3),
 622      &    (dphinum(j,2,i),j=1,3),(dphinum(j,3,i),j=1,3)
 623         write (iout,'(5x,3(3f10.5,5x))')
 624      &    (dphinum(j,1,i)/dphi(j,1,i),j=1,3),
 625      &    (dphinum(j,2,i)/dphi(j,2,i),j=1,3),
 626      &    (dphinum(j,3,i)/dphi(j,3,i),j=1,3)
 627         write (iout,*)
 628       enddo
 629 c Check alpha gradient
 630       write (iout,*)
 631      & "Analytical (upper) and numerical (lower) gradient of alpha"
 632       do i=2,nres-1
 633        if(itype(i).ne.10) then
 634             do j=1,3
 635               dcji=dc(j,i-1)
 636               dc(j,i-1)=dcji+aincr
 637               call chainbuild_cart
 638               dalphanum(j,1,i)=(alph(i)-alph_s(i))
 639      &        /aincr
 640               dc(j,i-1)=dcji
 641               dcji=dc(j,i)
 642               dc(j,i)=dcji+aincr
 643               call chainbuild_cart
 644               dalphanum(j,2,i)=(alph(i)-alph_s(i))
 645      &        /aincr
 646               dc(j,i)=dcji
 647               dcji=dc(j,i+nres)
 648               dc(j,i+nres)=dc(j,i+nres)+aincr
 649               call chainbuild_cart
 650               dalphanum(j,3,i)=(alph(i)-alph_s(i))
 651      &        /aincr
 652              dc(j,i+nres)=dcji
 653             enddo
 654           endif
 655         write (iout,'(i5,3(3f10.5,5x))') i,(dalpha(j,1,i),j=1,3),
 656      &    (dalpha(j,2,i),j=1,3),(dalpha(j,3,i),j=1,3)
 657         write (iout,'(5x,3(3f10.5,5x))') (dalphanum(j,1,i),j=1,3),
 658      &    (dalphanum(j,2,i),j=1,3),(dalphanum(j,3,i),j=1,3)
 659         write (iout,'(5x,3(3f10.5,5x))')
 660      &    (dalphanum(j,1,i)/dalpha(j,1,i),j=1,3),
 661      &    (dalphanum(j,2,i)/dalpha(j,2,i),j=1,3),
 662      &    (dalphanum(j,3,i)/dalpha(j,3,i),j=1,3)
 663         write (iout,*)
 664       enddo
 665 c     Check omega gradient
 666       write (iout,*)
 667      & "Analytical (upper) and numerical (lower) gradient of omega"
 668       do i=2,nres-1
 669        if(itype(i).ne.10) then
 670             do j=1,3
 671               dcji=dc(j,i-1)
 672               dc(j,i-1)=dcji+aincr
 673               call chainbuild_cart
 674               domeganum(j,1,i)=(omeg(i)-omeg_s(i))
 675      &        /aincr
 676               dc(j,i-1)=dcji
 677               dcji=dc(j,i)
 678               dc(j,i)=dcji+aincr
 679               call chainbuild_cart
 680               domeganum(j,2,i)=(omeg(i)-omeg_s(i))
 681      &        /aincr
 682               dc(j,i)=dcji
 683               dcji=dc(j,i+nres)
 684               dc(j,i+nres)=dc(j,i+nres)+aincr
 685               call chainbuild_cart
 686               domeganum(j,3,i)=(omeg(i)-omeg_s(i))
 687      &        /aincr
 688              dc(j,i+nres)=dcji
 689             enddo
 690           endif
 691         write (iout,'(i5,3(3f10.5,5x))') i,(domega(j,1,i),j=1,3),
 692      &    (domega(j,2,i),j=1,3),(domega(j,3,i),j=1,3)
 693         write (iout,'(5x,3(3f10.5,5x))') (domeganum(j,1,i),j=1,3),
 694      &    (domeganum(j,2,i),j=1,3),(domeganum(j,3,i),j=1,3)
 695         write (iout,'(5x,3(3f10.5,5x))')
 696      &    (domeganum(j,1,i)/domega(j,1,i),j=1,3),
 697      &    (domeganum(j,2,i)/domega(j,2,i),j=1,3),
 698      &    (domeganum(j,3,i)/domega(j,3,i),j=1,3)
 699         write (iout,*)
 700       enddo
 701       return
 702       end
 703 c------------------------------------------------------------
 704       subroutine chainbuild_cart
 705       implicit real*8 (a-h,o-z)
 706       include 'DIMENSIONS'
 707 #ifdef MPI
 708       include 'mpif.h'
 709 #endif
 710       include 'COMMON.SETUP'
 711       include 'COMMON.CHAIN'
 712       include 'COMMON.LOCAL'
 713       include 'COMMON.TIME1'
 714       include 'COMMON.IOUNITS'
 715
 716 #ifdef MPI
 717       if (nfgtasks.gt.1) then
 718 c        write (iout,*) "BCAST in chainbuild_cart"
 719 c        call flush(iout)
 720 c Broadcast the order to build the chain and compute internal coordinates
 721 c to the slaves. The slaves receive the order in ERGASTULUM.
 722         time00=MPI_Wtime()
 723 c      write (iout,*) "CHAINBUILD_CART: DC before BCAST"
 724 c      do i=0,nres
 725 c        write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3),
 726 c     &   (dc(j,i+nres),j=1,3)
 727 c      enddo
 728         if (fg_rank.eq.0)
 729      &    call MPI_Bcast(7,1,MPI_INTEGER,king,FG_COMM,IERROR)
 730         time_bcast7=time_bcast7+MPI_Wtime()-time00
 731         time01=MPI_Wtime()
 732         call MPI_Bcast(dc(1,0),6*(nres+1),MPI_DOUBLE_PRECISION,
 733      &    king,FG_COMM,IERR)
 734 c      write (iout,*) "CHAINBUILD_CART: DC after BCAST"
 735 c      do i=0,nres
 736 c        write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3),
 737 c     &   (dc(j,i+nres),j=1,3)
 738 c      enddo
 739 c        write (iout,*) "End BCAST in chainbuild_cart"
 740 c        call flush(iout)
 741         time_bcast=time_bcast+MPI_Wtime()-time00
 742         time_bcastc=time_bcastc+MPI_Wtime()-time01
 743       endif
 744 #endif
 745       do j=1,3
 746         c(j,1)=dc(j,0)
 747 c        c(j,1)=c(j,1)
 748       enddo
 749       do i=2,nres
 750         do j=1,3
 751           c(j,i)=c(j,i-1)+dc(j,i-1)
 752         enddo
 753       enddo
 754       do i=1,nres
 755         do j=1,3
 756           c(j,i+nres)=c(j,i)+dc(j,i+nres)
 757         enddo
 758       enddo
 759 C      print *,'tutu'
 760 c      write (iout,*) "CHAINBUILD_CART"
 761 c      call cartprint
 762       call int_from_cart1(.false.)
 763       return
 764       end