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 C         if (itype(i-1).ne.21) then
  50           dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/
  51      &    vbld(i-1)
  52           if (itype(i-1).ne.21)  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           if (itype(i-1).ne.21)  dtheta(j,2,i)=-dcostheta(j,2,i)/sint
  56 C          endif
  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-1).eq.21 .or. itype(i-2).eq.21 ) cycle
 105 c the conventional case
 106         sint=dsin(theta(i))
 107         sint1=dsin(theta(i-1))
 108         sing=dsin(phi(i))
 109         cost=dcos(theta(i))
 110         cost1=dcos(theta(i-1))
 111         cosg=dcos(phi(i))
 112         scalp=scalar(dc_norm(1,i-3),dc_norm(1,i-1))
 113         fac0=1.0d0/(sint1*sint)
 114         fac1=cost*fac0
 115         fac2=cost1*fac0
 116         fac3=cosg*cost1/(sint1*sint1)
 117         fac4=cosg*cost/(sint*sint)
 118 c    Obtaining the gamma derivatives from sine derivative
 119        if (phi(i).gt.-pi4.and.phi(i).le.pi4.or.
 120      &     phi(i).gt.pi34.and.phi(i).le.pi.or.
 121      &     phi(i).ge.-pi.and.phi(i).le.-pi34) then
 122          call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
 123          call vecpr(dc_norm(1,i-3),dc_norm(1,i-1),vp2)
 124          call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
 125          do j=1,3
 126             ctgt=cost/sint
 127             ctgt1=cost1/sint1
 128             cosg_inv=1.0d0/cosg
 129             if (itype(i-1).ne.21 .and. itype(i-2).ne.21) then
 130             dsinphi(j,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
 131      &        -(fac0*vp1(j)+sing*dc_norm(j,i-3))*vbld_inv(i-2)
 132             dphi(j,1,i)=cosg_inv*dsinphi(j,1,i)
 133             dsinphi(j,2,i)=
 134      &        -sing*(ctgt1*dtheta(j,2,i-1)+ctgt*dtheta(j,1,i))
 135      &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
 136             dphi(j,2,i)=cosg_inv*dsinphi(j,2,i)
 137             dsinphi(j,3,i)=-sing*ctgt*dtheta(j,2,i)
 138      &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
 139 c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
 140             dphi(j,3,i)=cosg_inv*dsinphi(j,3,i)
 141             endif
 142 c Bug fixed 3/24/05 (AL)
 143          enddo
 144 c   Obtaining the gamma derivatives from cosine derivative
 145         else
 146            do j=1,3
 147            if (itype(i-1).ne.21 .and. itype(i-2).ne.21) then
 148            dcosphi(j,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
 149      &     dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1)-scalp*
 150      &     dc_norm(j,i-3))/vbld(i-2)
 151            dphi(j,1,i)=-1/sing*dcosphi(j,1,i)
 152            dcosphi(j,2,i)=fac1*dcostheta(j,2,i-1)+fac2*
 153      &     dcostheta(j,1,i)+fac3*dcostheta(j,2,i-1)+fac4*
 154      &     dcostheta(j,1,i)
 155            dphi(j,2,i)=-1/sing*dcosphi(j,2,i)
 156            dcosphi(j,3,i)=fac2*dcostheta(j,2,i)+fac4*
 157      &     dcostheta(j,2,i)-fac0*(dc_norm(j,i-3)-scalp*
 158      &     dc_norm(j,i-1))/vbld(i)
 159            dphi(j,3,i)=-1/sing*dcosphi(j,3,i)
 160            endif
 161          enddo
 162         endif
 163       enddo
 164       do i=1,nres-1
 165        do j=1,3
 166         dc_norm2(j,i+nres)=-dc_norm(j,i+nres)
 167        enddo
 168       enddo
 169 Calculate derivative of Tauangle
 170 #ifdef PARINTDER
 171       do i=itau_start,itau_end
 172 #else
 173       do i=3,nres
 174 #endif
 175        if ((itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10)) cycle
 176 c       if ((itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10).or.
 177 c     &     (itype(i-1).eq.ntyp1).or.(itype(i).eq.ntyp1)) cycle
 178 cc dtauangle(j,intertyp,dervityp,residue number)
 179 cc INTERTYP=1 SC...Ca...Ca..Ca
 180 c the conventional case
 181         sint=dsin(theta(i))
 182         sint1=dsin(omicron(2,i-1))
 183         sing=dsin(tauangle(1,i))
 184         cost=dcos(theta(i))
 185         cost1=dcos(omicron(2,i-1))
 186         cosg=dcos(tauangle(1,i))
 187 C        do j=1,3
 188 C        dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
 189 cc       write(iout,*) dc_norm2(j,i-2+nres),"dcnorm"
 190 C        enddo
 191         scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1))
 192         fac0=1.0d0/(sint1*sint)
 193         fac1=cost*fac0
 194         fac2=cost1*fac0
 195         fac3=cosg*cost1/(sint1*sint1)
 196         fac4=cosg*cost/(sint*sint)
 197 cc         write(iout,*) "faki",fac0,fac1,fac2,fac3,fac4
 198 c    Obtaining the gamma derivatives from sine derivative
 199        if (tauangle(1,i).gt.-pi4.and.tauangle(1,i).le.pi4.or.
 200      &     tauangle(1,i).gt.pi34.and.tauangle(1,i).le.pi.or.
 201      &     tauangle(1,i).ge.-pi.and.tauangle(1,i).le.-pi34) then
 202          call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
 203          call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1),vp2)
 204          call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
 205         do j=1,3
 206             ctgt=cost/sint
 207             ctgt1=cost1/sint1
 208             cosg_inv=1.0d0/cosg
 209             dsintau(j,1,1,i)=-sing*ctgt1*domicron(j,2,2,i-1)
 210      &-(fac0*vp1(j)+sing*(dc_norm2(j,i-2+nres)))
 211      & *vbld_inv(i-2+nres)
 212             dtauangle(j,1,1,i)=cosg_inv*dsintau(j,1,1,i)
 213             dsintau(j,1,2,i)=
 214      &        -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*dtheta(j,1,i))
 215      &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
 216 c            write(iout,*) "dsintau", dsintau(j,1,2,i)
 217             dtauangle(j,1,2,i)=cosg_inv*dsintau(j,1,2,i)
 218 c Bug fixed 3/24/05 (AL)
 219             dsintau(j,1,3,i)=-sing*ctgt*dtheta(j,2,i)
 220      &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
 221 c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
 222             dtauangle(j,1,3,i)=cosg_inv*dsintau(j,1,3,i)
 223          enddo
 224 c   Obtaining the gamma derivatives from cosine derivative
 225         else
 226            do j=1,3
 227            dcostau(j,1,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
 228      &     dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1)-scalp*
 229      &     (dc_norm2(j,i-2+nres)))/vbld(i-2+nres)
 230            dtauangle(j,1,1,i)=-1/sing*dcostau(j,1,1,i)
 231            dcostau(j,1,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
 232      &     dcostheta(j,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
 233      &     dcostheta(j,1,i)
 234            dtauangle(j,1,2,i)=-1/sing*dcostau(j,1,2,i)
 235            dcostau(j,1,3,i)=fac2*dcostheta(j,2,i)+fac4*
 236      &     dcostheta(j,2,i)-fac0*(-dc_norm(j,i-2+nres)-scalp*
 237      &     dc_norm(j,i-1))/vbld(i)
 238            dtauangle(j,1,3,i)=-1/sing*dcostau(j,1,3,i)
 239 c         write (iout,*) "else",i
 240          enddo
 241         endif
 242 c        do k=1,3
 243 c        write(iout,*) "tu",i,k,(dtauangle(j,1,k,i),j=1,3)
 244 c        enddo
 245       enddo
 246 CC Second case Ca...Ca...Ca...SC
 247 #ifdef PARINTDER
 248       do i=itau_start,itau_end
 249 #else
 250       do i=4,nres
 251 #endif
 252        if ((itype(i-1).eq.ntyp1).or.(itype(i-1).eq.10).or.
 253      &    (itype(i-2).eq.ntyp1).or.(itype(i-3).eq.ntyp1)) cycle
 254 c the conventional case
 255         sint=dsin(omicron(1,i))
 256         sint1=dsin(theta(i-1))
 257         sing=dsin(tauangle(2,i))
 258         cost=dcos(omicron(1,i))
 259         cost1=dcos(theta(i-1))
 260         cosg=dcos(tauangle(2,i))
 261 C        do j=1,3
 262 C        dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
 263 C        enddo
 264         scalp=scalar(dc_norm(1,i-3),dc_norm(1,i-1+nres))
 265         fac0=1.0d0/(sint1*sint)
 266         fac1=cost*fac0
 267         fac2=cost1*fac0
 268         fac3=cosg*cost1/(sint1*sint1)
 269         fac4=cosg*cost/(sint*sint)
 270 c    Obtaining the gamma derivatives from sine derivative
 271        if (tauangle(2,i).gt.-pi4.and.tauangle(2,i).le.pi4.or.
 272      &     tauangle(2,i).gt.pi34.and.tauangle(2,i).le.pi.or.
 273      &     tauangle(2,i).ge.-pi.and.tauangle(2,i).le.-pi34) then
 274          call vecpr(dc_norm2(1,i-1+nres),dc_norm(1,i-2),vp1)
 275          call vecpr(dc_norm(1,i-3),dc_norm(1,i-1+nres),vp2)
 276          call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
 277 C        print *,"chuj"
 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
 285 C            write(12,*) i,j,dc_norm2(1,i-1+nres),dc_norm(1,i-2)
 286
 287             dtauangle(j,2,1,i)=cosg_inv*dsintau(j,2,1,i)
 288
 289             dsintau(j,2,2,i)=
 290      &        -sing*(ctgt1*dtheta(j,2,i-1)+ctgt*domicron(j,1,1,i))
 291      &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
 292
 293             dtauangle(j,2,2,i)=cosg_inv*dsintau(j,2,2,i)
 294
 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
 298 c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
 299             dtauangle(j,2,3,i)=cosg_inv*dsintau(j,2,3,i)
 300
 301
 302
 303          enddo
 304 c   Obtaining the gamma derivatives from cosine derivative
 305         else
 306            do j=1,3
 307            dcostau(j,2,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
 308      &     dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
 309      &     dc_norm(j,i-3))/vbld(i-2)
 310            dtauangle(j,2,1,i)=-1/sing*dcostau(j,2,1,i)
 311            dcostau(j,2,2,i)=fac1*dcostheta(j,2,i-1)+fac2*
 312      &     dcosomicron(j,1,1,i)+fac3*dcostheta(j,2,i-1)+fac4*
 313      &     dcosomicron(j,1,1,i)
 314            dtauangle(j,2,2,i)=-1/sing*dcostau(j,2,2,i)
 315            dcostau(j,2,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
 316      &     dcosomicron(j,1,2,i)-fac0*(dc_norm(j,i-3)-scalp*
 317      &     dc_norm(j,i-1+nres))/vbld(i-1+nres)
 318            dtauangle(j,2,3,i)=-1/sing*dcostau(j,2,3,i)
 319 c        write(iout,*) i,j,"else", dtauangle(j,2,3,i)
 320          enddo
 321         endif
 322       enddo
 323
 324 CCC third case SC...Ca...Ca...SC
 325 #ifdef PARINTDER
 326
 327       do i=itau_start,itau_end
 328 #else
 329       do i=3,nres
 330 #endif
 331 c the conventional case
 332       if ((itype(i-1).eq.ntyp1).or.(itype(i-1).eq.10).or.
 333      &(itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10)) cycle
 334         sint=dsin(omicron(1,i))
 335         sint1=dsin(omicron(2,i-1))
 336         sing=dsin(tauangle(3,i))
 337         cost=dcos(omicron(1,i))
 338         cost1=dcos(omicron(2,i-1))
 339         cosg=dcos(tauangle(3,i))
 340 C        do j=1,3
 341 C        dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
 342 C        dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
 343 C        enddo
 344         scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres))
 345         fac0=1.0d0/(sint1*sint)
 346         fac1=cost*fac0
 347         fac2=cost1*fac0
 348         fac3=cosg*cost1/(sint1*sint1)
 349         fac4=cosg*cost/(sint*sint)
 350 c    Obtaining the gamma derivatives from sine derivative
 351        if (tauangle(3,i).gt.-pi4.and.tauangle(3,i).le.pi4.or.
 352      &     tauangle(3,i).gt.pi34.and.tauangle(3,i).le.pi.or.
 353      &     tauangle(3,i).ge.-pi.and.tauangle(3,i).le.-pi34) then
 354          call vecpr(dc_norm(1,i-1+nres),dc_norm(1,i-2),vp1)
 355          call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres),vp2)
 356          call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
 357         do j=1,3
 358             ctgt=cost/sint
 359             ctgt1=cost1/sint1
 360             cosg_inv=1.0d0/cosg
 361             dsintau(j,3,1,i)=-sing*ctgt1*domicron(j,2,2,i-1)
 362      &        -(fac0*vp1(j)-sing*dc_norm(j,i-2+nres))
 363      &        *vbld_inv(i-2+nres)
 364             dtauangle(j,3,1,i)=cosg_inv*dsintau(j,3,1,i)
 365             dsintau(j,3,2,i)=
 366      &        -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*domicron(j,1,1,i))
 367      &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
 368             dtauangle(j,3,2,i)=cosg_inv*dsintau(j,3,2,i)
 369 c Bug fixed 3/24/05 (AL)
 370             dsintau(j,3,3,i)=-sing*ctgt*domicron(j,1,2,i)
 371      &        +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))
 372      &        *vbld_inv(i-1+nres)
 373 c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
 374             dtauangle(j,3,3,i)=cosg_inv*dsintau(j,3,3,i)
 375
 376
 377          enddo
 378 c   Obtaining the gamma derivatives from cosine derivative
 379         else
 380            do j=1,3
 381            dcostau(j,3,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
 382      &     dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
 383      &     dc_norm2(j,i-2+nres))/vbld(i-2+nres)
 384            dtauangle(j,3,1,i)=-1/sing*dcostau(j,3,1,i)
 385            dcostau(j,3,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
 386      &     dcosomicron(j,1,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
 387      &     dcosomicron(j,1,1,i)
 388            dtauangle(j,3,2,i)=-1/sing*dcostau(j,3,2,i)
 389            dcostau(j,3,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
 390      &     dcosomicron(j,1,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp*
 391      &     dc_norm(j,i-1+nres))/vbld(i-1+nres)
 392            dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i)
 393 c          write(iout,*) "else",i
 394          enddo
 395
 396         endif
 397       enddo
 398 #ifdef CRYST_SC
 399 c   Derivatives of side-chain angles alpha and omega
 400 #if defined(MPI) && defined(PARINTDER)
 401         do i=ibond_start,ibond_end
 402 #else
 403         do i=2,nres-1
 404 #endif
 405           if(itype(i).ne.10 .and. itype(i).ne.21) then
 406              fac5=1.0d0/dsqrt(2*(1+dcos(theta(i+1))))
 407              fac6=fac5/vbld(i)
 408              fac7=fac5*fac5
 409              fac8=fac5/vbld(i+1)
 410              fac9=fac5/vbld(i+nres)
 411              scala1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
 412              scala2=scalar(dc_norm(1,i),dc_norm(1,i+nres))
 413              cosa=dsqrt(0.5d0/(1.0d0+dcos(theta(i+1))))*(
 414      &       scalar(dC_norm(1,i),dC_norm(1,i+nres))
 415      &       -scalar(dC_norm(1,i-1),dC_norm(1,i+nres)))
 416              sina=sqrt(1-cosa*cosa)
 417              sino=dsin(omeg(i))
 418 c             write (iout,*) "i",i," cosa",cosa," sina",sina," sino",sino
 419              do j=1,3
 420                 dcosalpha(j,1,i)=fac6*(scala1*dc_norm(j,i-1)-
 421      &          dc_norm(j,i+nres))-cosa*fac7*dcostheta(j,1,i+1)
 422                 dalpha(j,1,i)=-1/sina*dcosalpha(j,1,i)
 423                 dcosalpha(j,2,i)=fac8*(dc_norm(j,i+nres)-
 424      &          scala2*dc_norm(j,i))-cosa*fac7*dcostheta(j,2,i+1)
 425                 dalpha(j,2,i)=-1/sina*dcosalpha(j,2,i)
 426                 dcosalpha(j,3,i)=(fac9*(dc_norm(j,i)-
 427      &          dc_norm(j,i-1))-(cosa*dc_norm(j,i+nres))/
 428      &          vbld(i+nres))
 429                 dalpha(j,3,i)=-1/sina*dcosalpha(j,3,i)
 430             enddo
 431 c obtaining the derivatives of omega from sines
 432             if(omeg(i).gt.-pi4.and.omeg(i).le.pi4.or.
 433      &         omeg(i).gt.pi34.and.omeg(i).le.pi.or.
 434      &         omeg(i).ge.-pi.and.omeg(i).le.-pi34) then
 435                fac15=dcos(theta(i+1))/(dsin(theta(i+1))*
 436      &         dsin(theta(i+1)))
 437                fac16=dcos(alph(i))/(dsin(alph(i))*dsin(alph(i)))
 438                fac17=1.0d0/(dsin(theta(i+1))*dsin(alph(i)))
 439                call vecpr(dc_norm(1,i+nres),dc_norm(1,i),vo1)
 440                call vecpr(dc_norm(1,i+nres),dc_norm(1,i-1),vo2)
 441                call vecpr(dc_norm(1,i),dc_norm(1,i-1),vo3)
 442                coso_inv=1.0d0/dcos(omeg(i))
 443                do j=1,3
 444                  dsinomega(j,1,i)=sino*(fac15*dcostheta(j,1,i+1)
 445      &           +fac16*dcosalpha(j,1,i))-fac17/vbld(i)*vo1(j)-(
 446      &           sino*dc_norm(j,i-1))/vbld(i)
 447                  domega(j,1,i)=coso_inv*dsinomega(j,1,i)
 448                  dsinomega(j,2,i)=sino*(fac15*dcostheta(j,2,i+1)
 449      &           +fac16*dcosalpha(j,2,i))+fac17/vbld(i+1)*vo2(j)
 450      &           -sino*dc_norm(j,i)/vbld(i+1)
 451                  domega(j,2,i)=coso_inv*dsinomega(j,2,i)
 452                  dsinomega(j,3,i)=sino*fac16*dcosalpha(j,3,i)-
 453      &           fac17/vbld(i+nres)*vo3(j)-sino*dc_norm(j,i+nres)/
 454      &           vbld(i+nres)
 455                  domega(j,3,i)=coso_inv*dsinomega(j,3,i)
 456               enddo
 457            else
 458 c   obtaining the derivatives of omega from cosines
 459              fac10=sqrt(0.5d0*(1-dcos(theta(i+1))))
 460              fac11=sqrt(0.5d0*(1+dcos(theta(i+1))))
 461              fac12=fac10*sina
 462              fac13=fac12*fac12
 463              fac14=sina*sina
 464              do j=1,3
 465                 dcosomega(j,1,i)=(-(0.25d0*cosa/fac11*
 466      &          dcostheta(j,1,i+1)+fac11*dcosalpha(j,1,i))*fac12+
 467      &          (0.25d0/fac10*sina*dcostheta(j,1,i+1)+cosa/sina*
 468      &          fac10*dcosalpha(j,1,i))*(scala2-fac11*cosa))/fac13
 469                 domega(j,1,i)=-1/sino*dcosomega(j,1,i)
 470                 dcosomega(j,2,i)=(((dc_norm(j,i+nres)-scala2*
 471      &          dc_norm(j,i))/vbld(i+1)-0.25d0*cosa/fac11*
 472      &          dcostheta(j,2,i+1)-fac11*dcosalpha(j,2,i))*fac12+
 473      &          (scala2-fac11*cosa)*(0.25d0*sina/fac10*
 474      &          dcostheta(j,2,i+1)+fac10*cosa/sina*dcosalpha(j,2,i)
 475      &          ))/fac13
 476                 domega(j,2,i)=-1/sino*dcosomega(j,2,i)
 477                 dcosomega(j,3,i)=1/fac10*((1/vbld(i+nres)*(dc_norm(j,i)-
 478      &          scala2*dc_norm(j,i+nres))-fac11*dcosalpha(j,3,i))*sina+
 479      &          (scala2-fac11*cosa)*(cosa/sina*dcosalpha(j,3,i)))/fac14
 480                 domega(j,3,i)=-1/sino*dcosomega(j,3,i)
 481             enddo
 482           endif
 483          else
 484            do j=1,3
 485              do k=1,3
 486                dalpha(k,j,i)=0.0d0
 487                domega(k,j,i)=0.0d0
 488              enddo
 489            enddo
 490          endif
 491        enddo
 492 #endif
 493 #if defined(MPI) && defined(PARINTDER)
 494       if (nfgtasks.gt.1) then
 495 #ifdef DEBUG
 496 cd      write (iout,*) "Gather dtheta"
 497 cd      call flush(iout)
 498       write (iout,*) "dtheta before gather"
 499       do i=1,nres
 500         write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),k=1,3),j=1,2)
 501       enddo
 502 #endif
 503       call MPI_Gatherv(dtheta(1,1,ithet_start),ithet_count(fg_rank),
 504      &  MPI_THET,dtheta(1,1,1),ithet_count(0),ithet_displ(0),MPI_THET,
 505      &  king,FG_COMM,IERROR)
 506 #ifdef DEBUG
 507 cd      write (iout,*) "Gather dphi"
 508 cd      call flush(iout)
 509       write (iout,*) "dphi before gather"
 510       do i=1,nres
 511         write (iout,'(i3,3(3f8.5,3x))') i,((dphi(j,k,i),k=1,3),j=1,3)
 512       enddo
 513 #endif
 514       call MPI_Gatherv(dphi(1,1,iphi1_start),iphi1_count(fg_rank),
 515      &  MPI_GAM,dphi(1,1,1),iphi1_count(0),iphi1_displ(0),MPI_GAM,
 516      &  king,FG_COMM,IERROR)
 517 cd      write (iout,*) "Gather dalpha"
 518 cd      call flush(iout)
 519 #ifdef CRYST_SC
 520       call MPI_Gatherv(dalpha(1,1,ibond_start),ibond_count(fg_rank),
 521      &  MPI_GAM,dalpha(1,1,1),ibond_count(0),ibond_displ(0),MPI_GAM,
 522      &  king,FG_COMM,IERROR)
 523 cd      write (iout,*) "Gather domega"
 524 cd      call flush(iout)
 525       call MPI_Gatherv(domega(1,1,ibond_start),ibond_count(fg_rank),
 526      &  MPI_GAM,domega(1,1,1),ibond_count(0),ibond_displ(0),MPI_GAM,
 527      &  king,FG_COMM,IERROR)
 528 #endif
 529       endif
 530 #endif
 531 #ifdef DEBUG
 532       write (iout,*) "dtheta after gather"
 533       do i=1,nres
 534         write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),j=1,3),k=1,2)
 535       enddo
 536       write (iout,*) "dphi after gather"
 537       do i=1,nres
 538         write (iout,'(i3,3(3f8.5,3x))') i,((dphi(j,k,i),j=1,3),k=1,3)
 539       enddo
 540       write (iout,*) "dalpha after gather"
 541       do i=1,nres
 542         write (iout,'(i3,3(3f8.5,3x))') i,((dalpha(j,k,i),j=1,3),k=1,3)
 543       enddo
 544       write (iout,*) "domega after gather"
 545       do i=1,nres
 546         write (iout,'(i3,3(3f8.5,3x))') i,((domega(j,k,i),j=1,3),k=1,3)
 547       enddo
 548 #endif
 549       return
 550       end
 551
 552       subroutine checkintcartgrad
 553       implicit real*8 (a-h,o-z)
 554       include 'DIMENSIONS'
 555 #ifdef MPI
 556       include 'mpif.h'
 557 #endif
 558       include 'COMMON.CHAIN'
 559       include 'COMMON.VAR'
 560       include 'COMMON.GEO'
 561       include 'COMMON.INTERACT'
 562       include 'COMMON.DERIV'
 563       include 'COMMON.IOUNITS'
 564       include 'COMMON.SETUP'
 565       double precision dthetanum(3,2,maxres),dphinum(3,3,maxres)
 566      & ,dalphanum(3,3,maxres), domeganum(3,3,maxres)
 567       double precision theta_s(maxres),phi_s(maxres),alph_s(maxres),
 568      & omeg_s(maxres),dc_norm_s(3)
 569       double precision aincr /1.0d-5/
 570
 571       do i=1,nres
 572         phi_s(i)=phi(i)
 573         theta_s(i)=theta(i)
 574         alph_s(i)=alph(i)
 575         omeg_s(i)=omeg(i)
 576       enddo
 577 c Check theta gradient
 578       write (iout,*)
 579      & "Analytical (upper) and numerical (lower) gradient of theta"
 580       write (iout,*)
 581       do i=3,nres
 582         do j=1,3
 583           dcji=dc(j,i-2)
 584           dc(j,i-2)=dcji+aincr
 585           call chainbuild_cart
 586           call int_from_cart1(.false.)
 587           dthetanum(j,1,i)=(theta(i)-theta_s(i))/aincr
 588           dc(j,i-2)=dcji
 589           dcji=dc(j,i-1)
 590           dc(j,i-1)=dc(j,i-1)+aincr
 591           call chainbuild_cart
 592           dthetanum(j,2,i)=(theta(i)-theta_s(i))/aincr
 593           dc(j,i-1)=dcji
 594         enddo
 595         write (iout,'(i5,3f10.5,5x,3f10.5)') i,(dtheta(j,1,i),j=1,3),
 596      &    (dtheta(j,2,i),j=1,3)
 597         write (iout,'(5x,3f10.5,5x,3f10.5)') (dthetanum(j,1,i),j=1,3),
 598      &    (dthetanum(j,2,i),j=1,3)
 599         write (iout,'(5x,3f10.5,5x,3f10.5)')
 600      &    (dthetanum(j,1,i)/dtheta(j,1,i),j=1,3),
 601      &    (dthetanum(j,2,i)/dtheta(j,2,i),j=1,3)
 602         write (iout,*)
 603       enddo
 604 c Check gamma gradient
 605       write (iout,*)
 606      & "Analytical (upper) and numerical (lower) gradient of gamma"
 607       do i=4,nres
 608         do j=1,3
 609           dcji=dc(j,i-3)
 610           dc(j,i-3)=dcji+aincr
 611           call chainbuild_cart
 612           dphinum(j,1,i)=(phi(i)-phi_s(i))/aincr
 613           dc(j,i-3)=dcji
 614           dcji=dc(j,i-2)
 615           dc(j,i-2)=dcji+aincr
 616           call chainbuild_cart
 617           dphinum(j,2,i)=(phi(i)-phi_s(i))/aincr
 618           dc(j,i-2)=dcji
 619           dcji=dc(j,i-1)
 620           dc(j,i-1)=dc(j,i-1)+aincr
 621           call chainbuild_cart
 622           dphinum(j,3,i)=(phi(i)-phi_s(i))/aincr
 623           dc(j,i-1)=dcji
 624         enddo
 625         write (iout,'(i5,3(3f10.5,5x))') i,(dphi(j,1,i),j=1,3),
 626      &    (dphi(j,2,i),j=1,3),(dphi(j,3,i),j=1,3)
 627         write (iout,'(5x,3(3f10.5,5x))') (dphinum(j,1,i),j=1,3),
 628      &    (dphinum(j,2,i),j=1,3),(dphinum(j,3,i),j=1,3)
 629         write (iout,'(5x,3(3f10.5,5x))')
 630      &    (dphinum(j,1,i)/dphi(j,1,i),j=1,3),
 631      &    (dphinum(j,2,i)/dphi(j,2,i),j=1,3),
 632      &    (dphinum(j,3,i)/dphi(j,3,i),j=1,3)
 633         write (iout,*)
 634       enddo
 635 c Check alpha gradient
 636       write (iout,*)
 637      & "Analytical (upper) and numerical (lower) gradient of alpha"
 638       do i=2,nres-1
 639        if((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
 640             do j=1,3
 641               dcji=dc(j,i-1)
 642               dc(j,i-1)=dcji+aincr
 643               call chainbuild_cart
 644               dalphanum(j,1,i)=(alph(i)-alph_s(i))
 645      &        /aincr
 646               dc(j,i-1)=dcji
 647               dcji=dc(j,i)
 648               dc(j,i)=dcji+aincr
 649               call chainbuild_cart
 650               dalphanum(j,2,i)=(alph(i)-alph_s(i))
 651      &        /aincr
 652               dc(j,i)=dcji
 653               dcji=dc(j,i+nres)
 654               dc(j,i+nres)=dc(j,i+nres)+aincr
 655               call chainbuild_cart
 656               dalphanum(j,3,i)=(alph(i)-alph_s(i))
 657      &        /aincr
 658              dc(j,i+nres)=dcji
 659             enddo
 660           endif
 661         write (iout,'(i5,3(3f10.5,5x))') i,(dalpha(j,1,i),j=1,3),
 662      &    (dalpha(j,2,i),j=1,3),(dalpha(j,3,i),j=1,3)
 663         write (iout,'(5x,3(3f10.5,5x))') (dalphanum(j,1,i),j=1,3),
 664      &    (dalphanum(j,2,i),j=1,3),(dalphanum(j,3,i),j=1,3)
 665         write (iout,'(5x,3(3f10.5,5x))')
 666      &    (dalphanum(j,1,i)/dalpha(j,1,i),j=1,3),
 667      &    (dalphanum(j,2,i)/dalpha(j,2,i),j=1,3),
 668      &    (dalphanum(j,3,i)/dalpha(j,3,i),j=1,3)
 669         write (iout,*)
 670       enddo
 671 c     Check omega gradient
 672       write (iout,*)
 673      & "Analytical (upper) and numerical (lower) gradient of omega"
 674       do i=2,nres-1
 675        if((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
 676             do j=1,3
 677               dcji=dc(j,i-1)
 678               dc(j,i-1)=dcji+aincr
 679               call chainbuild_cart
 680               domeganum(j,1,i)=(omeg(i)-omeg_s(i))
 681      &        /aincr
 682               dc(j,i-1)=dcji
 683               dcji=dc(j,i)
 684               dc(j,i)=dcji+aincr
 685               call chainbuild_cart
 686               domeganum(j,2,i)=(omeg(i)-omeg_s(i))
 687      &        /aincr
 688               dc(j,i)=dcji
 689               dcji=dc(j,i+nres)
 690               dc(j,i+nres)=dc(j,i+nres)+aincr
 691               call chainbuild_cart
 692               domeganum(j,3,i)=(omeg(i)-omeg_s(i))
 693      &        /aincr
 694              dc(j,i+nres)=dcji
 695             enddo
 696           endif
 697         write (iout,'(i5,3(3f10.5,5x))') i,(domega(j,1,i),j=1,3),
 698      &    (domega(j,2,i),j=1,3),(domega(j,3,i),j=1,3)
 699         write (iout,'(5x,3(3f10.5,5x))') (domeganum(j,1,i),j=1,3),
 700      &    (domeganum(j,2,i),j=1,3),(domeganum(j,3,i),j=1,3)
 701         write (iout,'(5x,3(3f10.5,5x))')
 702      &    (domeganum(j,1,i)/domega(j,1,i),j=1,3),
 703      &    (domeganum(j,2,i)/domega(j,2,i),j=1,3),
 704      &    (domeganum(j,3,i)/domega(j,3,i),j=1,3)
 705         write (iout,*)
 706       enddo
 707       return
 708       end
 709
 710       subroutine chainbuild_cart
 711       implicit real*8 (a-h,o-z)
 712       include 'DIMENSIONS'
 713 #ifdef MPI
 714       include 'mpif.h'
 715 #endif
 716       include 'COMMON.SETUP'
 717       include 'COMMON.CHAIN'
 718       include 'COMMON.LOCAL'
 719       include 'COMMON.TIME1'
 720       include 'COMMON.IOUNITS'
 721
 722 #ifdef MPI
 723       if (nfgtasks.gt.1) then
 724 c        write (iout,*) "BCAST in chainbuild_cart"
 725 c        call flush(iout)
 726 c Broadcast the order to build the chain and compute internal coordinates
 727 c to the slaves. The slaves receive the order in ERGASTULUM.
 728         time00=MPI_Wtime()
 729 c      write (iout,*) "CHAINBUILD_CART: DC before BCAST"
 730 c      do i=0,nres
 731 c        write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3),
 732 c     &   (dc(j,i+nres),j=1,3)
 733 c      enddo
 734         if (fg_rank.eq.0)
 735      &    call MPI_Bcast(7,1,MPI_INTEGER,king,FG_COMM,IERROR)
 736         time_bcast7=time_bcast7+MPI_Wtime()-time00
 737         time01=MPI_Wtime()
 738         call MPI_Bcast(dc(1,0),6*(nres+1),MPI_DOUBLE_PRECISION,
 739      &    king,FG_COMM,IERR)
 740 c      write (iout,*) "CHAINBUILD_CART: DC after BCAST"
 741 c      do i=0,nres
 742 c        write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3),
 743 c     &   (dc(j,i+nres),j=1,3)
 744 c      enddo
 745 c        write (iout,*) "End BCAST in chainbuild_cart"
 746 c        call flush(iout)
 747         time_bcast=time_bcast+MPI_Wtime()-time00
 748         time_bcastc=time_bcastc+MPI_Wtime()-time01
 749       endif
 750 #endif
 751       do j=1,3
 752         c(j,1)=dc(j,0)
 753       enddo
 754       do i=2,nres
 755         do j=1,3
 756           c(j,i)=c(j,i-1)+dc(j,i-1)
 757         enddo
 758       enddo
 759       do i=1,nres
 760         do j=1,3
 761           c(j,i+nres)=c(j,i)+dc(j,i+nres)
 762         enddo
 763       enddo
 764 c      write (iout,*) "CHAINBUILD_CART"
 765 c      call cartprint
 766       call int_from_cart1(.false.)
 767       return
 768       end