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