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