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