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 Calculate derivative of Tauangle
 153 #ifdef PARINTDER
 154       do i=iphi1_start-1,iphi1_end
 155 #else
 156       do i=3,nres
 157 #endif
 158        if ((itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle
 159 cc dtauangle(j,intertyp,dervityp,residue number)
 160 cc INTERTYP=1 SC...Ca...Ca..Ca
 161 c the conventional case
 162         sint=dsin(theta(i))
 163         sint1=dsin(omicron(2,i-1))
 164         sing=dsin(tauangle(1,i))
 165         cost=dcos(theta(i))
 166         cost1=dcos(omicron(2,i-1))
 167         cosg=dcos(tauangle(1,i))
 168         do j=1,3
 169         dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
 170 cc       write(iout,*) dc_norm2(j,i-2+nres),"dcnorm"
 171         enddo
 172         scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1))
 173         fac0=1.0d0/(sint1*sint)
 174         fac1=cost*fac0
 175         fac2=cost1*fac0
 176         fac3=cosg*cost1/(sint1*sint1)
 177         fac4=cosg*cost/(sint*sint)
 178 cc         write(iout,*) "faki",fac0,fac1,fac2,fac3,fac4
 179 c    Obtaining the gamma derivatives from sine derivative
 180        if (tauangle(1,i).gt.-pi4.and.tauangle(1,i).le.pi4.or.
 181      &     tauangle(1,i).gt.pi34.and.tauangle(1,i).le.pi.or.
 182      &     tauangle(1,i).gt.-pi.and.tauangle(1,i).le.-pi34) then
 183          call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
 184          call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1),vp2)
 185          call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
 186         do j=1,3
 187             ctgt=cost/sint
 188             ctgt1=cost1/sint1
 189             cosg_inv=1.0d0/cosg
 190             dsintau(j,1,1,i)=-sing*ctgt1*domicron(j,2,2,i-1)
 191      &-(fac0*vp1(j)+sing*(dc_norm2(j,i-2+nres)))
 192      & *vbld_inv(i-2+nres)
 193             dtauangle(j,1,1,i)=cosg_inv*dsintau(j,1,1,i)
 194             dsintau(j,1,2,i)=
 195      &        -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*dtheta(j,1,i))
 196      &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
 197 c            write(iout,*) "dsintau", dsintau(j,1,2,i)
 198             dtauangle(j,1,2,i)=cosg_inv*dsintau(j,1,2,i)
 199 c Bug fixed 3/24/05 (AL)
 200             dsintau(j,1,3,i)=-sing*ctgt*dtheta(j,2,i)
 201      &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
 202 c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
 203             dtauangle(j,1,3,i)=cosg_inv*dsintau(j,1,3,i)
 204          enddo
 205 c   Obtaining the gamma derivatives from cosine derivative
 206         else
 207            do j=1,3
 208            dcostau(j,1,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
 209      &     dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1)-scalp*
 210      &     (dc_norm2(j,i-2+nres)))/vbld(i-2+nres)
 211            dtauangle(j,1,1,i)=-1/sing*dcostau(j,1,1,i)
 212            dcostau(j,1,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
 213      &     dcostheta(j,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
 214      &     dcostheta(j,1,i)
 215            dtauangle(j,1,2,i)=-1/sing*dcostau(j,1,2,i)
 216            dcostau(j,1,3,i)=fac2*dcostheta(j,2,i)+fac4*
 217      &     dcostheta(j,2,i)-fac0*(-dc_norm(j,i-2+nres)-scalp*
 218      &     dc_norm(j,i-1))/vbld(i)
 219            dtauangle(j,1,3,i)=-1/sing*dcostau(j,1,3,i)
 220 c         write (iout,*) "else",i
 221          enddo
 222         endif
 223 c        do k=1,3
 224 c        write(iout,*) "tu",i,k,(dtauangle(j,1,k,i),j=1,3)
 225 c        enddo
 226       enddo
 227 CC Second case Ca...Ca...Ca...SC
 228 #ifdef PARINTDER
 229       do i=iphi1_start,iphi1_end
 230 #else
 231       do i=4,nres
 232 #endif
 233        if ((itype(i-1).eq.21).or.(itype(i-1).eq.10)) cycle
 234 c the conventional case
 235         sint=dsin(omicron(1,i))
 236         sint1=dsin(theta(i-1))
 237         sing=dsin(tauangle(2,i))
 238         cost=dcos(omicron(1,i))
 239         cost1=dcos(theta(i-1))
 240         cosg=dcos(tauangle(2,i))
 241 c        do j=1,3
 242 c        dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
 243 c        enddo
 244         scalp=scalar(dc_norm(1,i-3),dc_norm(1,i-1+nres))
 245         fac0=1.0d0/(sint1*sint)
 246         fac1=cost*fac0
 247         fac2=cost1*fac0
 248         fac3=cosg*cost1/(sint1*sint1)
 249         fac4=cosg*cost/(sint*sint)
 250 c    Obtaining the gamma derivatives from sine derivative
 251        if (tauangle(2,i).gt.-pi4.and.tauangle(2,i).le.pi4.or.
 252      &     tauangle(2,i).gt.pi34.and.tauangle(2,i).le.pi.or.
 253      &     tauangle(2,i).gt.-pi.and.tauangle(2,i).le.-pi34) then
 254          call vecpr(dc_norm2(1,i-1+nres),dc_norm(1,i-2),vp1)
 255          call vecpr(dc_norm(1,i-3),dc_norm(1,i-1+nres),vp2)
 256          call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
 257         do j=1,3
 258             ctgt=cost/sint
 259             ctgt1=cost1/sint1
 260             cosg_inv=1.0d0/cosg
 261             dsintau(j,2,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
 262      &        +(fac0*vp1(j)-sing*dc_norm(j,i-3))*vbld_inv(i-2)
 263 c       write(iout,*) i,j,dsintau(j,2,1,i),sing*ctgt1*dtheta(j,1,i-1),
 264 c     &fac0*vp1(j),sing*dc_norm(j,i-3),vbld_inv(i-2),"dsintau(2,1)"
 265             dtauangle(j,2,1,i)=cosg_inv*dsintau(j,2,1,i)
 266             dsintau(j,2,2,i)=
 267      &        -sing*(ctgt1*dtheta(j,2,i-1)+ctgt*domicron(j,1,1,i))
 268      &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
 269 c            write(iout,*) "sprawdzenie",i,j,sing*ctgt1*dtheta(j,2,i-1),
 270 c     & sing*ctgt*domicron(j,1,2,i),
 271 c     & (fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
 272             dtauangle(j,2,2,i)=cosg_inv*dsintau(j,2,2,i)
 273 c Bug fixed 3/24/05 (AL)
 274             dsintau(j,2,3,i)=-sing*ctgt*domicron(j,1,2,i)
 275      &       +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))*vbld_inv(i-1+nres)
 276 c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
 277             dtauangle(j,2,3,i)=cosg_inv*dsintau(j,2,3,i)
 278          enddo
 279 c   Obtaining the gamma derivatives from cosine derivative
 280         else
 281            do j=1,3
 282            dcostau(j,2,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
 283      &     dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
 284      &     dc_norm(j,i-3))/vbld(i-2)
 285            dtauangle(j,2,1,i)=-1/sing*dcostau(j,2,1,i)
 286            dcostau(j,2,2,i)=fac1*dcostheta(j,2,i-1)+fac2*
 287      &     dcosomicron(j,1,1,i)+fac3*dcostheta(j,2,i-1)+fac4*
 288      &     dcosomicron(j,1,1,i)
 289            dtauangle(j,2,2,i)=-1/sing*dcostau(j,2,2,i)
 290            dcostau(j,2,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
 291      &     dcosomicron(j,1,2,i)-fac0*(dc_norm(j,i-3)-scalp*
 292      &     dc_norm(j,i-1+nres))/vbld(i-1+nres)
 293            dtauangle(j,2,3,i)=-1/sing*dcostau(j,2,3,i)
 294         write(iout,*) i,j,"else", dtauangle(j,2,3,i)
 295          enddo
 296         endif
 297       enddo
 298
 299
 300 CCC third case SC...Ca...Ca...SC
 301 #ifdef PARINTDER
 302
 303       do i=iphi1_start-1,iphi1_end
 304 #else
 305       do i=3,nres
 306 #endif
 307 c the conventional case
 308       if ((itype(i-1).eq.21).or.(itype(i-1).eq.10).or.
 309      &(itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle
 310         sint=dsin(omicron(1,i))
 311         sint1=dsin(omicron(2,i-1))
 312         sing=dsin(tauangle(3,i))
 313         cost=dcos(omicron(1,i))
 314         cost1=dcos(omicron(2,i-1))
 315         cosg=dcos(tauangle(3,i))
 316         do j=1,3
 317         dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
 318 c        dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
 319         enddo
 320         scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres))
 321         fac0=1.0d0/(sint1*sint)
 322         fac1=cost*fac0
 323         fac2=cost1*fac0
 324         fac3=cosg*cost1/(sint1*sint1)
 325         fac4=cosg*cost/(sint*sint)
 326 c    Obtaining the gamma derivatives from sine derivative
 327        if (tauangle(3,i).gt.-pi4.and.tauangle(3,i).le.pi4.or.
 328      &     tauangle(3,i).gt.pi34.and.tauangle(3,i).le.pi.or.
 329      &     tauangle(3,i).gt.-pi.and.tauangle(3,i).le.-pi34) then
 330          call vecpr(dc_norm(1,i-1+nres),dc_norm(1,i-2),vp1)
 331          call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres),vp2)
 332          call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
 333         do j=1,3
 334             ctgt=cost/sint
 335             ctgt1=cost1/sint1
 336             cosg_inv=1.0d0/cosg
 337             dsintau(j,3,1,i)=-sing*ctgt1*domicron(j,2,1,i-1)
 338      &        -(fac0*vp1(j)+sing*dc_norm2(j,i-2+nres))
 339      &        *vbld_inv(i-2+nres)
 340             dtauangle(j,3,1,i)=cosg_inv*dsintau(j,3,1,i)
 341             dsintau(j,3,2,i)=
 342      &        -sing*(ctgt1*domicron(j,2,2,i-1)+ctgt*domicron(j,1,1,i))
 343      &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1+nres)
 344             dtauangle(j,3,2,i)=cosg_inv*dsintau(j,3,2,i)
 345 c Bug fixed 3/24/05 (AL)
 346             dsintau(j,3,3,i)=-sing*ctgt*domicron(j,1,2,i)
 347      &        +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))
 348      &        *vbld_inv(i-1+nres)
 349 c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
 350             dtauangle(j,3,3,i)=cosg_inv*dsintau(j,3,3,i)
 351          enddo
 352 c   Obtaining the gamma derivatives from cosine derivative
 353         else
 354            do j=1,3
 355            dcostau(j,3,1,i)=fac1*dcosomicron(j,2,1,i-1)+fac3*
 356      &     dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
 357      &     dc_norm2(j,i-2+nres))/vbld(i-2+nres)
 358            dtauangle(j,3,1,i)=-1/sing*dcostau(j,3,1,i)
 359            dcostau(j,3,2,i)=fac1*dcosomicron(j,2,2,i-1)+fac2*
 360      &     dcosomicron(j,1,1,i)+fac3*dcosomicron(j,2,2,i-1)+fac4*
 361      &     dcosomicron(j,1,1,i)
 362            dtauangle(j,3,2,i)=-1/sing*dcostau(j,3,2,i)
 363            dcostau(j,3,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
 364      &     dcostau(j,3,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp*
 365      &     dc_norm(j,i-1+nres))/vbld(i-1+nres)
 366            dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i)
 367          enddo
 368         endif
 369       enddo
 370 #ifdef CRYST_SC
 371 c   Derivatives of side-chain angles alpha and omega
 372 #if defined(MPI) && defined(PARINTDER)
 373         do i=ibond_start,ibond_end
 374 #else
 375         do i=2,nres-1
 376 #endif
 377           if(itype(i).ne.10) then
 378              fac5=1.0d0/dsqrt(2*(1+dcos(theta(i+1))))
 379              fac6=fac5/vbld(i)
 380              fac7=fac5*fac5
 381              fac8=fac5/vbld(i+1)
 382              fac9=fac5/vbld(i+nres)
 383              scala1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
 384              scala2=scalar(dc_norm(1,i),dc_norm(1,i+nres))
 385              cosa=dsqrt(0.5d0/(1.0d0+dcos(theta(i+1))))*(
 386      &       scalar(dC_norm(1,i),dC_norm(1,i+nres))
 387      &       -scalar(dC_norm(1,i-1),dC_norm(1,i+nres)))
 388              sina=sqrt(1-cosa*cosa)
 389              sino=dsin(omeg(i))
 390              do j=1,3
 391                 dcosalpha(j,1,i)=fac6*(scala1*dc_norm(j,i-1)-
 392      &          dc_norm(j,i+nres))-cosa*fac7*dcostheta(j,1,i+1)
 393                 dalpha(j,1,i)=-1/sina*dcosalpha(j,1,i)
 394                 dcosalpha(j,2,i)=fac8*(dc_norm(j,i+nres)-
 395      &          scala2*dc_norm(j,i))-cosa*fac7*dcostheta(j,2,i+1)
 396                 dalpha(j,2,i)=-1/sina*dcosalpha(j,2,i)
 397                 dcosalpha(j,3,i)=(fac9*(dc_norm(j,i)-
 398      &          dc_norm(j,i-1))-(cosa*dc_norm(j,i+nres))/
 399      &          vbld(i+nres))
 400                 dalpha(j,3,i)=-1/sina*dcosalpha(j,3,i)
 401             enddo
 402 c obtaining the derivatives of omega from sines
 403             if(omeg(i).gt.-pi4.and.omeg(i).le.pi4.or.
 404      &         omeg(i).gt.pi34.and.omeg(i).le.pi.or.
 405      &         omeg(i).gt.-pi.and.omeg(i).le.-pi34) then
 406                fac15=dcos(theta(i+1))/(dsin(theta(i+1))*
 407      &         dsin(theta(i+1)))
 408                fac16=dcos(alph(i))/(dsin(alph(i))*dsin(alph(i)))
 409                fac17=1.0d0/(dsin(theta(i+1))*dsin(alph(i)))
 410                call vecpr(dc_norm(1,i+nres),dc_norm(1,i),vo1)
 411                call vecpr(dc_norm(1,i+nres),dc_norm(1,i-1),vo2)
 412                call vecpr(dc_norm(1,i),dc_norm(1,i-1),vo3)
 413                coso_inv=1.0d0/dcos(omeg(i))
 414                do j=1,3
 415                  dsinomega(j,1,i)=sino*(fac15*dcostheta(j,1,i+1)
 416      &           +fac16*dcosalpha(j,1,i))-fac17/vbld(i)*vo1(j)-(
 417      &           sino*dc_norm(j,i-1))/vbld(i)
 418                  domega(j,1,i)=coso_inv*dsinomega(j,1,i)
 419                  dsinomega(j,2,i)=sino*(fac15*dcostheta(j,2,i+1)
 420      &           +fac16*dcosalpha(j,2,i))+fac17/vbld(i+1)*vo2(j)
 421      &           -sino*dc_norm(j,i)/vbld(i+1)
 422                  domega(j,2,i)=coso_inv*dsinomega(j,2,i)
 423                  dsinomega(j,3,i)=sino*fac16*dcosalpha(j,3,i)-
 424      &           fac17/vbld(i+nres)*vo3(j)-sino*dc_norm(j,i+nres)/
 425      &           vbld(i+nres)
 426                  domega(j,3,i)=coso_inv*dsinomega(j,3,i)
 427               enddo
 428            else
 429 c   obtaining the derivatives of omega from cosines
 430              fac10=sqrt(0.5d0*(1-dcos(theta(i+1))))
 431              fac11=sqrt(0.5d0*(1+dcos(theta(i+1))))
 432              fac12=fac10*sina
 433              fac13=fac12*fac12
 434              fac14=sina*sina
 435              do j=1,3
 436                 dcosomega(j,1,i)=(-(0.25d0*cosa/fac11*
 437      &          dcostheta(j,1,i+1)+fac11*dcosalpha(j,1,i))*fac12+
 438      &          (0.25d0/fac10*sina*dcostheta(j,1,i+1)+cosa/sina*
 439      &          fac10*dcosalpha(j,1,i))*(scala2-fac11*cosa))/fac13
 440                 domega(j,1,i)=-1/sino*dcosomega(j,1,i)
 441                 dcosomega(j,2,i)=(((dc_norm(j,i+nres)-scala2*
 442      &          dc_norm(j,i))/vbld(i+1)-0.25d0*cosa/fac11*
 443      &          dcostheta(j,2,i+1)-fac11*dcosalpha(j,2,i))*fac12+
 444      &          (scala2-fac11*cosa)*(0.25d0*sina/fac10*
 445      &          dcostheta(j,2,i+1)+fac10*cosa/sina*dcosalpha(j,2,i)
 446      &          ))/fac13
 447                 domega(j,2,i)=-1/sino*dcosomega(j,2,i)
 448                 dcosomega(j,3,i)=1/fac10*((1/vbld(i+nres)*(dc_norm(j,i)-
 449      &          scala2*dc_norm(j,i+nres))-fac11*dcosalpha(j,3,i))*sina+
 450      &          (scala2-fac11*cosa)*(cosa/sina*dcosalpha(j,3,i)))/fac14
 451                 domega(j,3,i)=-1/sino*dcosomega(j,3,i)
 452             enddo
 453           endif
 454         endif
 455        enddo
 456 #endif
 457 #if defined(MPI) && defined(PARINTDER)
 458       if (nfgtasks.gt.1) then
 459 #ifdef DEBUG
 460 cd      write (iout,*) "Gather dtheta"
 461 cd      call flush(iout)
 462       write (iout,*) "dtheta before gather"
 463       do i=1,nres
 464         write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),k=1,3),j=1,2)
 465       enddo
 466 #endif
 467       call MPI_Gatherv(dtheta(1,1,ithet_start),ithet_count(fg_rank),
 468      &  MPI_THET,dtheta(1,1,1),ithet_count(0),ithet_displ(0),MPI_THET,
 469      &  king,FG_COMM,IERROR)
 470 #ifdef DEBUG
 471 cd      write (iout,*) "Gather dphi"
 472 cd      call flush(iout)
 473       write (iout,*) "dphi before gather"
 474       do i=1,nres
 475         write (iout,'(i3,3(3f8.5,3x))') i,((dphi(j,k,i),k=1,3),j=1,3)
 476       enddo
 477 #endif
 478       call MPI_Gatherv(dphi(1,1,iphi1_start),iphi1_count(fg_rank),
 479      &  MPI_GAM,dphi(1,1,1),iphi1_count(0),iphi1_displ(0),MPI_GAM,
 480      &  king,FG_COMM,IERROR)
 481 cd      write (iout,*) "Gather dalpha"
 482 cd      call flush(iout)
 483 #ifdef CRYST_SC
 484       call MPI_Gatherv(dalpha(1,1,ibond_start),ibond_count(fg_rank),
 485      &  MPI_GAM,dalpha(1,1,1),ibond_count(0),ibond_displ(0),MPI_GAM,
 486      &  king,FG_COMM,IERROR)
 487 cd      write (iout,*) "Gather domega"
 488 cd      call flush(iout)
 489       call MPI_Gatherv(domega(1,1,ibond_start),ibond_count(fg_rank),
 490      &  MPI_GAM,domega(1,1,1),ibond_count(0),ibond_displ(0),MPI_GAM,
 491      &  king,FG_COMM,IERROR)
 492 #endif
 493       endif
 494 #endif
 495 #ifdef DEBUG
 496       write (iout,*) "dtheta after gather"
 497       do i=1,nres
 498         write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),j=1,3),j=1,2)
 499       enddo
 500       write (iout,*) "dphi after gather"
 501       do i=1,nres
 502         write (iout,'(i3,3(3f8.5,3x))') i,((dphi(j,k,i),j=1,3),k=1,3)
 503       enddo
 504 #endif
 505       return
 506       end
 507
 508       subroutine checkintcartgrad
 509       implicit real*8 (a-h,o-z)
 510       include 'DIMENSIONS'
 511 #ifdef MPI
 512       include 'mpif.h'
 513 #endif
 514       include 'COMMON.CHAIN'
 515       include 'COMMON.VAR'
 516       include 'COMMON.GEO'
 517       include 'COMMON.INTERACT'
 518       include 'COMMON.DERIV'
 519       include 'COMMON.IOUNITS'
 520       include 'COMMON.SETUP'
 521       double precision dthetanum(3,2,maxres),dphinum(3,3,maxres)
 522      & ,dalphanum(3,3,maxres), domeganum(3,3,maxres)
 523       double precision theta_s(maxres),phi_s(maxres),alph_s(maxres),
 524      & omeg_s(maxres),dc_norm_s(3)
 525       double precision aincr /1.0d-5/
 526
 527       do i=1,nres
 528         phi_s(i)=phi(i)
 529         theta_s(i)=theta(i)
 530         alph_s(i)=alph(i)
 531         omeg_s(i)=omeg(i)
 532       enddo
 533 c Check theta gradient
 534       write (iout,*)
 535      & "Analytical (upper) and numerical (lower) gradient of theta"
 536       write (iout,*)
 537       do i=3,nres
 538         do j=1,3
 539           dcji=dc(j,i-2)
 540           dc(j,i-2)=dcji+aincr
 541           call chainbuild_cart
 542           call int_from_cart1(.false.)
 543           dthetanum(j,1,i)=(theta(i)-theta_s(i))/aincr
 544           dc(j,i-2)=dcji
 545           dcji=dc(j,i-1)
 546           dc(j,i-1)=dc(j,i-1)+aincr
 547           call chainbuild_cart
 548           dthetanum(j,2,i)=(theta(i)-theta_s(i))/aincr
 549           dc(j,i-1)=dcji
 550         enddo
 551         write (iout,'(i5,3f10.5,5x,3f10.5)') i,(dtheta(j,1,i),j=1,3),
 552      &    (dtheta(j,2,i),j=1,3)
 553         write (iout,'(5x,3f10.5,5x,3f10.5)') (dthetanum(j,1,i),j=1,3),
 554      &    (dthetanum(j,2,i),j=1,3)
 555         write (iout,'(5x,3f10.5,5x,3f10.5)')
 556      &    (dthetanum(j,1,i)/dtheta(j,1,i),j=1,3),
 557      &    (dthetanum(j,2,i)/dtheta(j,2,i),j=1,3)
 558         write (iout,*)
 559       enddo
 560 c Check gamma gradient
 561       write (iout,*)
 562      & "Analytical (upper) and numerical (lower) gradient of gamma"
 563       do i=4,nres
 564         do j=1,3
 565           dcji=dc(j,i-3)
 566           dc(j,i-3)=dcji+aincr
 567           call chainbuild_cart
 568           dphinum(j,1,i)=(phi(i)-phi_s(i))/aincr
 569           dc(j,i-3)=dcji
 570           dcji=dc(j,i-2)
 571           dc(j,i-2)=dcji+aincr
 572           call chainbuild_cart
 573           dphinum(j,2,i)=(phi(i)-phi_s(i))/aincr
 574           dc(j,i-2)=dcji
 575           dcji=dc(j,i-1)
 576           dc(j,i-1)=dc(j,i-1)+aincr
 577           call chainbuild_cart
 578           dphinum(j,3,i)=(phi(i)-phi_s(i))/aincr
 579           dc(j,i-1)=dcji
 580         enddo
 581         write (iout,'(i5,3(3f10.5,5x))') i,(dphi(j,1,i),j=1,3),
 582      &    (dphi(j,2,i),j=1,3),(dphi(j,3,i),j=1,3)
 583         write (iout,'(5x,3(3f10.5,5x))') (dphinum(j,1,i),j=1,3),
 584      &    (dphinum(j,2,i),j=1,3),(dphinum(j,3,i),j=1,3)
 585         write (iout,'(5x,3(3f10.5,5x))')
 586      &    (dphinum(j,1,i)/dphi(j,1,i),j=1,3),
 587      &    (dphinum(j,2,i)/dphi(j,2,i),j=1,3),
 588      &    (dphinum(j,3,i)/dphi(j,3,i),j=1,3)
 589         write (iout,*)
 590       enddo
 591 c Check alpha gradient
 592       write (iout,*)
 593      & "Analytical (upper) and numerical (lower) gradient of alpha"
 594       do i=2,nres-1
 595        if(itype(i).ne.10) then
 596             do j=1,3
 597               dcji=dc(j,i-1)
 598               dc(j,i-1)=dcji+aincr
 599               call chainbuild_cart
 600               dalphanum(j,1,i)=(alph(i)-alph_s(i))
 601      &        /aincr
 602               dc(j,i-1)=dcji
 603               dcji=dc(j,i)
 604               dc(j,i)=dcji+aincr
 605               call chainbuild_cart
 606               dalphanum(j,2,i)=(alph(i)-alph_s(i))
 607      &        /aincr
 608               dc(j,i)=dcji
 609               dcji=dc(j,i+nres)
 610               dc(j,i+nres)=dc(j,i+nres)+aincr
 611               call chainbuild_cart
 612               dalphanum(j,3,i)=(alph(i)-alph_s(i))
 613      &        /aincr
 614              dc(j,i+nres)=dcji
 615             enddo
 616           endif
 617         write (iout,'(i5,3(3f10.5,5x))') i,(dalpha(j,1,i),j=1,3),
 618      &    (dalpha(j,2,i),j=1,3),(dalpha(j,3,i),j=1,3)
 619         write (iout,'(5x,3(3f10.5,5x))') (dalphanum(j,1,i),j=1,3),
 620      &    (dalphanum(j,2,i),j=1,3),(dalphanum(j,3,i),j=1,3)
 621         write (iout,'(5x,3(3f10.5,5x))')
 622      &    (dalphanum(j,1,i)/dalpha(j,1,i),j=1,3),
 623      &    (dalphanum(j,2,i)/dalpha(j,2,i),j=1,3),
 624      &    (dalphanum(j,3,i)/dalpha(j,3,i),j=1,3)
 625         write (iout,*)
 626       enddo
 627 c     Check omega gradient
 628       write (iout,*)
 629      & "Analytical (upper) and numerical (lower) gradient of omega"
 630       do i=2,nres-1
 631        if(itype(i).ne.10) then
 632             do j=1,3
 633               dcji=dc(j,i-1)
 634               dc(j,i-1)=dcji+aincr
 635               call chainbuild_cart
 636               domeganum(j,1,i)=(omeg(i)-omeg_s(i))
 637      &        /aincr
 638               dc(j,i-1)=dcji
 639               dcji=dc(j,i)
 640               dc(j,i)=dcji+aincr
 641               call chainbuild_cart
 642               domeganum(j,2,i)=(omeg(i)-omeg_s(i))
 643      &        /aincr
 644               dc(j,i)=dcji
 645               dcji=dc(j,i+nres)
 646               dc(j,i+nres)=dc(j,i+nres)+aincr
 647               call chainbuild_cart
 648               domeganum(j,3,i)=(omeg(i)-omeg_s(i))
 649      &        /aincr
 650              dc(j,i+nres)=dcji
 651             enddo
 652           endif
 653         write (iout,'(i5,3(3f10.5,5x))') i,(domega(j,1,i),j=1,3),
 654      &    (domega(j,2,i),j=1,3),(domega(j,3,i),j=1,3)
 655         write (iout,'(5x,3(3f10.5,5x))') (domeganum(j,1,i),j=1,3),
 656      &    (domeganum(j,2,i),j=1,3),(domeganum(j,3,i),j=1,3)
 657         write (iout,'(5x,3(3f10.5,5x))')
 658      &    (domeganum(j,1,i)/domega(j,1,i),j=1,3),
 659      &    (domeganum(j,2,i)/domega(j,2,i),j=1,3),
 660      &    (domeganum(j,3,i)/domega(j,3,i),j=1,3)
 661         write (iout,*)
 662       enddo
 663       return
 664       end
 665
 666       subroutine chainbuild_cart
 667       implicit real*8 (a-h,o-z)
 668       include 'DIMENSIONS'
 669 #ifdef MPI
 670       include 'mpif.h'
 671 #endif
 672       include 'COMMON.SETUP'
 673       include 'COMMON.CHAIN'
 674       include 'COMMON.LOCAL'
 675       include 'COMMON.TIME1'
 676       include 'COMMON.IOUNITS'
 677
 678 #ifdef MPI
 679       if (nfgtasks.gt.1) then
 680 c        write (iout,*) "BCAST in chainbuild_cart"
 681 c        call flush(iout)
 682 c Broadcast the order to build the chain and compute internal coordinates
 683 c to the slaves. The slaves receive the order in ERGASTULUM.
 684         time00=MPI_Wtime()
 685 c      write (iout,*) "CHAINBUILD_CART: DC before BCAST"
 686 c      do i=0,nres
 687 c        write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3),
 688 c     &   (dc(j,i+nres),j=1,3)
 689 c      enddo
 690         if (fg_rank.eq.0)
 691      &    call MPI_Bcast(7,1,MPI_INTEGER,king,FG_COMM,IERROR)
 692         time_bcast7=time_bcast7+MPI_Wtime()-time00
 693         time01=MPI_Wtime()
 694         call MPI_Bcast(dc(1,0),6*(nres+1),MPI_DOUBLE_PRECISION,
 695      &    king,FG_COMM,IERR)
 696 c      write (iout,*) "CHAINBUILD_CART: DC after BCAST"
 697 c      do i=0,nres
 698 c        write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3),
 699 c     &   (dc(j,i+nres),j=1,3)
 700 c      enddo
 701 c        write (iout,*) "End BCAST in chainbuild_cart"
 702 c        call flush(iout)
 703         time_bcast=time_bcast+MPI_Wtime()-time00
 704         time_bcastc=time_bcastc+MPI_Wtime()-time01
 705       endif
 706 #endif
 707       do j=1,3
 708         c(j,1)=dc(j,0)
 709       enddo
 710       do i=2,nres
 711         do j=1,3
 712           c(j,i)=c(j,i-1)+dc(j,i-1)
 713         enddo
 714       enddo
 715       do i=1,nres
 716         do j=1,3
 717           c(j,i+nres)=c(j,i)+dc(j,i+nres)
 718         enddo
 719       enddo
 720 c      write (iout,*) "CHAINBUILD_CART"
 721 c      call cartprint
 722       call int_from_cart1(.false.)
 723       return
 724       end