source/unres/src_CSA/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       double precision dcostheta(3,2,maxres),
  16      & dcosphi(3,3,maxres),dsinphi(3,3,maxres),
  17      & dcosalpha(3,3,maxres),dcosomega(3,3,maxres),
  18      & dsinomega(3,3,maxres),vo1(3),vo2(3),vo3(3),
  19      & dummy(3),vp1(3),vp2(3),vp3(3),vpp1(3),n(3)
  20
  21 #if defined(MPI) && defined(PARINTDER)
  22       if (nfgtasks.gt.1 .and. me.eq.king)
  23      &  call MPI_Bcast(8,1,MPI_INTEGER,king,FG_COMM,IERROR)
  24 #endif
  25       pi4 = 0.5d0*pipol
  26       pi34 = 3*pi4
  27
  28 c      write (iout,*) "iphi1_start",iphi1_start," iphi1_end",iphi1_end
  29 c Derivatives of theta's
  30 #if defined(MPI) && defined(PARINTDER)
  31 c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
  32       do i=max0(ithet_start-1,3),ithet_end
  33 #else
  34       do i=3,nres
  35 #endif
  36         cost=dcos(theta(i))
  37         sint=sqrt(1-cost*cost)
  38         do j=1,3
  39           dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/
  40      &    vbld(i-1)
  41           dtheta(j,1,i)=-1/sint*dcostheta(j,1,i)
  42           dcostheta(j,2,i)=-(dc_norm(j,i-2)+cost*dc_norm(j,i-1))/
  43      &    vbld(i)
  44           dtheta(j,2,i)=-1/sint*dcostheta(j,2,i)
  45         enddo
  46       enddo
  47
  48 c Derivatives of phi:
  49 c If phi is 0 or 180 degrees, then the formulas
  50 c have to be derived by power series expansion of the
  51 c conventional formulas around 0 and 180.
  52 #ifdef PARINTDER
  53       do i=iphi1_start,iphi1_end
  54 #else
  55       do i=4,nres
  56 #endif
  57 c the conventional case
  58         sint=dsin(theta(i))
  59         sint1=dsin(theta(i-1))
  60         sing=dsin(phi(i))
  61         cost=dcos(theta(i))
  62         cost1=dcos(theta(i-1))
  63         cosg=dcos(phi(i))
  64         scalp=scalar(dc_norm(1,i-3),dc_norm(1,i-1))
  65         fac0=1.0d0/(sint1*sint)
  66         fac1=cost*fac0
  67         fac2=cost1*fac0
  68         fac3=cosg*cost1/(sint1*sint1)
  69         fac4=cosg*cost/(sint*sint)
  70 c    Obtaining the gamma derivatives from sine derivative
  71        if (phi(i).gt.-pi4.and.phi(i).le.pi4.or.
  72      &     phi(i).gt.pi34.and.phi(i).le.pi.or.
  73      &     phi(i).gt.-pi.and.phi(i).le.-pi34) then
  74          call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
  75          call vecpr(dc_norm(1,i-3),dc_norm(1,i-1),vp2)
  76          call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
  77          do j=1,3
  78             ctgt=cost/sint
  79             ctgt1=cost1/sint1
  80             cosg_inv=1.0d0/cosg
  81             dsinphi(j,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
  82      &        -(fac0*vp1(j)+sing*dc_norm(j,i-3))*vbld_inv(i-2)
  83             dphi(j,1,i)=cosg_inv*dsinphi(j,1,i)
  84             dsinphi(j,2,i)=
  85      &        -sing*(ctgt1*dtheta(j,2,i-1)+ctgt*dtheta(j,1,i))
  86      &        -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
  87             dphi(j,2,i)=cosg_inv*dsinphi(j,2,i)
  88 c Bug fixed 3/24/05 (AL)
  89             dsinphi(j,3,i)=-sing*ctgt*dtheta(j,2,i)
  90      &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
  91 c     &        +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
  92             dphi(j,3,i)=cosg_inv*dsinphi(j,3,i)
  93          enddo
  94 c   Obtaining the gamma derivatives from cosine derivative
  95         else
  96            do j=1,3
  97            dcosphi(j,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
  98      &     dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1)-scalp*
  99      &     dc_norm(j,i-3))/vbld(i-2)
 100            dphi(j,1,i)=-1/sing*dcosphi(j,1,i)
 101            dcosphi(j,2,i)=fac1*dcostheta(j,2,i-1)+fac2*
 102      &     dcostheta(j,1,i)+fac3*dcostheta(j,2,i-1)+fac4*
 103      &     dcostheta(j,1,i)
 104            dphi(j,2,i)=-1/sing*dcosphi(j,2,i)
 105            dcosphi(j,3,i)=fac2*dcostheta(j,2,i)+fac4*
 106      &     dcostheta(j,2,i)-fac0*(dc_norm(j,i-3)-scalp*
 107      &     dc_norm(j,i-1))/vbld(i)
 108            dphi(j,3,i)=-1/sing*dcosphi(j,3,i)
 109          enddo
 110         endif
 111       enddo
 112 #ifdef CRYST_SC
 113 c   Derivatives of side-chain angles alpha and omega
 114 #if defined(MPI) && defined(PARINTDER)
 115         do i=ibond_start,ibond_end
 116 #else
 117         do i=2,nres-1
 118 #endif
 119           if(itype(i).ne.10) then
 120              fac5=1.0d0/dsqrt(2*(1+dcos(theta(i+1))))
 121              fac6=fac5/vbld(i)
 122              fac7=fac5*fac5
 123              fac8=fac5/vbld(i+1)
 124              fac9=fac5/vbld(i+nres)
 125              scala1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
 126              scala2=scalar(dc_norm(1,i),dc_norm(1,i+nres))
 127              cosa=dsqrt(0.5d0/(1.0d0+dcos(theta(i+1))))*(
 128      &       scalar(dC_norm(1,i),dC_norm(1,i+nres))
 129      &       -scalar(dC_norm(1,i-1),dC_norm(1,i+nres)))
 130              sina=sqrt(1-cosa*cosa)
 131              sino=dsin(omeg(i))
 132              do j=1,3
 133                 dcosalpha(j,1,i)=fac6*(scala1*dc_norm(j,i-1)-
 134      &          dc_norm(j,i+nres))-cosa*fac7*dcostheta(j,1,i+1)
 135                 dalpha(j,1,i)=-1/sina*dcosalpha(j,1,i)
 136                 dcosalpha(j,2,i)=fac8*(dc_norm(j,i+nres)-
 137      &          scala2*dc_norm(j,i))-cosa*fac7*dcostheta(j,2,i+1)
 138                 dalpha(j,2,i)=-1/sina*dcosalpha(j,2,i)
 139                 dcosalpha(j,3,i)=(fac9*(dc_norm(j,i)-
 140      &          dc_norm(j,i-1))-(cosa*dc_norm(j,i+nres))/
 141      &          vbld(i+nres))
 142                 dalpha(j,3,i)=-1/sina*dcosalpha(j,3,i)
 143             enddo
 144 c obtaining the derivatives of omega from sines
 145             if(omeg(i).gt.-pi4.and.omeg(i).le.pi4.or.
 146      &         omeg(i).gt.pi34.and.omeg(i).le.pi.or.
 147      &         omeg(i).gt.-pi.and.omeg(i).le.-pi34) then
 148                fac15=dcos(theta(i+1))/(dsin(theta(i+1))*
 149      &         dsin(theta(i+1)))
 150                fac16=dcos(alph(i))/(dsin(alph(i))*dsin(alph(i)))
 151                fac17=1.0d0/(dsin(theta(i+1))*dsin(alph(i)))
 152                call vecpr(dc_norm(1,i+nres),dc_norm(1,i),vo1)
 153                call vecpr(dc_norm(1,i+nres),dc_norm(1,i-1),vo2)
 154                call vecpr(dc_norm(1,i),dc_norm(1,i-1),vo3)
 155                coso_inv=1.0d0/dcos(omeg(i))
 156                do j=1,3
 157                  dsinomega(j,1,i)=sino*(fac15*dcostheta(j,1,i+1)
 158      &           +fac16*dcosalpha(j,1,i))-fac17/vbld(i)*vo1(j)-(
 159      &           sino*dc_norm(j,i-1))/vbld(i)
 160                  domega(j,1,i)=coso_inv*dsinomega(j,1,i)
 161                  dsinomega(j,2,i)=sino*(fac15*dcostheta(j,2,i+1)
 162      &           +fac16*dcosalpha(j,2,i))+fac17/vbld(i+1)*vo2(j)
 163      &           -sino*dc_norm(j,i)/vbld(i+1)
 164                  domega(j,2,i)=coso_inv*dsinomega(j,2,i)
 165                  dsinomega(j,3,i)=sino*fac16*dcosalpha(j,3,i)-
 166      &           fac17/vbld(i+nres)*vo3(j)-sino*dc_norm(j,i+nres)/
 167      &           vbld(i+nres)
 168                  domega(j,3,i)=coso_inv*dsinomega(j,3,i)
 169               enddo
 170            else
 171 c   obtaining the derivatives of omega from cosines
 172              fac10=sqrt(0.5d0*(1-dcos(theta(i+1))))
 173              fac11=sqrt(0.5d0*(1+dcos(theta(i+1))))
 174              fac12=fac10*sina
 175              fac13=fac12*fac12
 176              fac14=sina*sina
 177              do j=1,3
 178                 dcosomega(j,1,i)=(-(0.25d0*cosa/fac11*
 179      &          dcostheta(j,1,i+1)+fac11*dcosalpha(j,1,i))*fac12+
 180      &          (0.25d0/fac10*sina*dcostheta(j,1,i+1)+cosa/sina*
 181      &          fac10*dcosalpha(j,1,i))*(scala2-fac11*cosa))/fac13
 182                 domega(j,1,i)=-1/sino*dcosomega(j,1,i)
 183                 dcosomega(j,2,i)=(((dc_norm(j,i+nres)-scala2*
 184      &          dc_norm(j,i))/vbld(i+1)-0.25d0*cosa/fac11*
 185      &          dcostheta(j,2,i+1)-fac11*dcosalpha(j,2,i))*fac12+
 186      &          (scala2-fac11*cosa)*(0.25d0*sina/fac10*
 187      &          dcostheta(j,2,i+1)+fac10*cosa/sina*dcosalpha(j,2,i)
 188      &          ))/fac13
 189                 domega(j,2,i)=-1/sino*dcosomega(j,2,i)
 190                 dcosomega(j,3,i)=1/fac10*((1/vbld(i+nres)*(dc_norm(j,i)-
 191      &          scala2*dc_norm(j,i+nres))-fac11*dcosalpha(j,3,i))*sina+
 192      &          (scala2-fac11*cosa)*(cosa/sina*dcosalpha(j,3,i)))/fac14
 193                 domega(j,3,i)=-1/sino*dcosomega(j,3,i)
 194             enddo
 195           endif
 196         endif
 197        enddo
 198 #endif
 199 #if defined(MPI) && defined(PARINTDER)
 200       if (nfgtasks.gt.1) then
 201 #ifdef DEBUG
 202 cd      write (iout,*) "Gather dtheta"
 203 cd      call flush(iout)
 204       write (iout,*) "dtheta before gather"
 205       do i=1,nres
 206         write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),k=1,3),j=1,2)
 207       enddo
 208 #endif
 209       call MPI_Gatherv(dtheta(1,1,ithet_start),ithet_count(fg_rank),
 210      &  MPI_THET,dtheta(1,1,1),ithet_count(0),ithet_displ(0),MPI_THET,
 211      &  king,FG_COMM,IERROR)
 212 #ifdef DEBUG
 213 cd      write (iout,*) "Gather dphi"
 214 cd      call flush(iout)
 215       write (iout,*) "dphi before gather"
 216       do i=1,nres
 217         write (iout,'(i3,3(3f8.5,3x))') i,((dphi(j,k,i),k=1,3),j=1,3)
 218       enddo
 219 #endif
 220       call MPI_Gatherv(dphi(1,1,iphi1_start),iphi1_count(fg_rank),
 221      &  MPI_GAM,dphi(1,1,1),iphi1_count(0),iphi1_displ(0),MPI_GAM,
 222      &  king,FG_COMM,IERROR)
 223 cd      write (iout,*) "Gather dalpha"
 224 cd      call flush(iout)
 225 #ifdef CRYST_SC
 226       call MPI_Gatherv(dalpha(1,1,ibond_start),ibond_count(fg_rank),
 227      &  MPI_GAM,dalpha(1,1,1),ibond_count(0),ibond_displ(0),MPI_GAM,
 228      &  king,FG_COMM,IERROR)
 229 cd      write (iout,*) "Gather domega"
 230 cd      call flush(iout)
 231       call MPI_Gatherv(domega(1,1,ibond_start),ibond_count(fg_rank),
 232      &  MPI_GAM,domega(1,1,1),ibond_count(0),ibond_displ(0),MPI_GAM,
 233      &  king,FG_COMM,IERROR)
 234 #endif
 235       endif
 236 #endif
 237 #ifdef DEBUG
 238       write (iout,*) "dtheta after gather"
 239       do i=1,nres
 240         write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),j=1,3),j=1,2)
 241       enddo
 242       write (iout,*) "dphi after gather"
 243       do i=1,nres
 244         write (iout,'(i3,3(3f8.5,3x))') i,((dphi(j,k,i),j=1,3),k=1,3)
 245       enddo
 246 #endif
 247       return
 248       end
 249
 250       subroutine checkintcartgrad
 251       implicit real*8 (a-h,o-z)
 252       include 'DIMENSIONS'
 253 #ifdef MPI
 254       include 'mpif.h'
 255 #endif
 256       include 'COMMON.CHAIN'
 257       include 'COMMON.VAR'
 258       include 'COMMON.GEO'
 259       include 'COMMON.INTERACT'
 260       include 'COMMON.DERIV'
 261       include 'COMMON.IOUNITS'
 262       include 'COMMON.SETUP'
 263       double precision dthetanum(3,2,maxres),dphinum(3,3,maxres)
 264      & ,dalphanum(3,3,maxres), domeganum(3,3,maxres)
 265       double precision theta_s(maxres),phi_s(maxres),alph_s(maxres),
 266      & omeg_s(maxres),dc_norm_s(3)
 267       double precision aincr /1.0d-5/
 268
 269       do i=1,nres
 270         phi_s(i)=phi(i)
 271         theta_s(i)=theta(i)
 272         alph_s(i)=alph(i)
 273         omeg_s(i)=omeg(i)
 274       enddo
 275 c Check theta gradient
 276       write (iout,*)
 277      & "Analytical (upper) and numerical (lower) gradient of theta"
 278       write (iout,*)
 279       do i=3,nres
 280         do j=1,3
 281           dcji=dc(j,i-2)
 282           dc(j,i-2)=dcji+aincr
 283           call chainbuild_cart
 284           call int_from_cart1(.false.)
 285           dthetanum(j,1,i)=(theta(i)-theta_s(i))/aincr
 286           dc(j,i-2)=dcji
 287           dcji=dc(j,i-1)
 288           dc(j,i-1)=dc(j,i-1)+aincr
 289           call chainbuild_cart
 290           dthetanum(j,2,i)=(theta(i)-theta_s(i))/aincr
 291           dc(j,i-1)=dcji
 292         enddo
 293         write (iout,'(i5,3f10.5,5x,3f10.5)') i,(dtheta(j,1,i),j=1,3),
 294      &    (dtheta(j,2,i),j=1,3)
 295         write (iout,'(5x,3f10.5,5x,3f10.5)') (dthetanum(j,1,i),j=1,3),
 296      &    (dthetanum(j,2,i),j=1,3)
 297         write (iout,'(5x,3f10.5,5x,3f10.5)')
 298      &    (dthetanum(j,1,i)/dtheta(j,1,i),j=1,3),
 299      &    (dthetanum(j,2,i)/dtheta(j,2,i),j=1,3)
 300         write (iout,*)
 301       enddo
 302 c Check gamma gradient
 303       write (iout,*)
 304      & "Analytical (upper) and numerical (lower) gradient of gamma"
 305       do i=4,nres
 306         do j=1,3
 307           dcji=dc(j,i-3)
 308           dc(j,i-3)=dcji+aincr
 309           call chainbuild_cart
 310           dphinum(j,1,i)=(phi(i)-phi_s(i))/aincr
 311           dc(j,i-3)=dcji
 312           dcji=dc(j,i-2)
 313           dc(j,i-2)=dcji+aincr
 314           call chainbuild_cart
 315           dphinum(j,2,i)=(phi(i)-phi_s(i))/aincr
 316           dc(j,i-2)=dcji
 317           dcji=dc(j,i-1)
 318           dc(j,i-1)=dc(j,i-1)+aincr
 319           call chainbuild_cart
 320           dphinum(j,3,i)=(phi(i)-phi_s(i))/aincr
 321           dc(j,i-1)=dcji
 322         enddo
 323         write (iout,'(i5,3(3f10.5,5x))') i,(dphi(j,1,i),j=1,3),
 324      &    (dphi(j,2,i),j=1,3),(dphi(j,3,i),j=1,3)
 325         write (iout,'(5x,3(3f10.5,5x))') (dphinum(j,1,i),j=1,3),
 326      &    (dphinum(j,2,i),j=1,3),(dphinum(j,3,i),j=1,3)
 327         write (iout,'(5x,3(3f10.5,5x))')
 328      &    (dphinum(j,1,i)/dphi(j,1,i),j=1,3),
 329      &    (dphinum(j,2,i)/dphi(j,2,i),j=1,3),
 330      &    (dphinum(j,3,i)/dphi(j,3,i),j=1,3)
 331         write (iout,*)
 332       enddo
 333 c Check alpha gradient
 334       write (iout,*)
 335      & "Analytical (upper) and numerical (lower) gradient of alpha"
 336       do i=2,nres-1
 337        if(itype(i).ne.10) then
 338             do j=1,3
 339               dcji=dc(j,i-1)
 340               dc(j,i-1)=dcji+aincr
 341               call chainbuild_cart
 342               dalphanum(j,1,i)=(alph(i)-alph_s(i))
 343      &        /aincr
 344               dc(j,i-1)=dcji
 345               dcji=dc(j,i)
 346               dc(j,i)=dcji+aincr
 347               call chainbuild_cart
 348               dalphanum(j,2,i)=(alph(i)-alph_s(i))
 349      &        /aincr
 350               dc(j,i)=dcji
 351               dcji=dc(j,i+nres)
 352               dc(j,i+nres)=dc(j,i+nres)+aincr
 353               call chainbuild_cart
 354               dalphanum(j,3,i)=(alph(i)-alph_s(i))
 355      &        /aincr
 356              dc(j,i+nres)=dcji
 357             enddo
 358           endif
 359         write (iout,'(i5,3(3f10.5,5x))') i,(dalpha(j,1,i),j=1,3),
 360      &    (dalpha(j,2,i),j=1,3),(dalpha(j,3,i),j=1,3)
 361         write (iout,'(5x,3(3f10.5,5x))') (dalphanum(j,1,i),j=1,3),
 362      &    (dalphanum(j,2,i),j=1,3),(dalphanum(j,3,i),j=1,3)
 363         write (iout,'(5x,3(3f10.5,5x))')
 364      &    (dalphanum(j,1,i)/dalpha(j,1,i),j=1,3),
 365      &    (dalphanum(j,2,i)/dalpha(j,2,i),j=1,3),
 366      &    (dalphanum(j,3,i)/dalpha(j,3,i),j=1,3)
 367         write (iout,*)
 368       enddo
 369 c     Check omega gradient
 370       write (iout,*)
 371      & "Analytical (upper) and numerical (lower) gradient of omega"
 372       do i=2,nres-1
 373        if(itype(i).ne.10) then
 374             do j=1,3
 375               dcji=dc(j,i-1)
 376               dc(j,i-1)=dcji+aincr
 377               call chainbuild_cart
 378               domeganum(j,1,i)=(omeg(i)-omeg_s(i))
 379      &        /aincr
 380               dc(j,i-1)=dcji
 381               dcji=dc(j,i)
 382               dc(j,i)=dcji+aincr
 383               call chainbuild_cart
 384               domeganum(j,2,i)=(omeg(i)-omeg_s(i))
 385      &        /aincr
 386               dc(j,i)=dcji
 387               dcji=dc(j,i+nres)
 388               dc(j,i+nres)=dc(j,i+nres)+aincr
 389               call chainbuild_cart
 390               domeganum(j,3,i)=(omeg(i)-omeg_s(i))
 391      &        /aincr
 392              dc(j,i+nres)=dcji
 393             enddo
 394           endif
 395         write (iout,'(i5,3(3f10.5,5x))') i,(domega(j,1,i),j=1,3),
 396      &    (domega(j,2,i),j=1,3),(domega(j,3,i),j=1,3)
 397         write (iout,'(5x,3(3f10.5,5x))') (domeganum(j,1,i),j=1,3),
 398      &    (domeganum(j,2,i),j=1,3),(domeganum(j,3,i),j=1,3)
 399         write (iout,'(5x,3(3f10.5,5x))')
 400      &    (domeganum(j,1,i)/domega(j,1,i),j=1,3),
 401      &    (domeganum(j,2,i)/domega(j,2,i),j=1,3),
 402      &    (domeganum(j,3,i)/domega(j,3,i),j=1,3)
 403         write (iout,*)
 404       enddo
 405       return
 406       end
 407
 408       subroutine chainbuild_cart
 409       implicit real*8 (a-h,o-z)
 410       include 'DIMENSIONS'
 411 #ifdef MPI
 412       include 'mpif.h'
 413 #endif
 414       include 'COMMON.SETUP'
 415       include 'COMMON.CHAIN'
 416       include 'COMMON.LOCAL'
 417       include 'COMMON.TIME1'
 418       include 'COMMON.IOUNITS'
 419
 420 #ifdef MPI
 421       if (nfgtasks.gt.1) then
 422 c        write (iout,*) "BCAST in chainbuild_cart"
 423 c        call flush(iout)
 424 c Broadcast the order to build the chain and compute internal coordinates
 425 c to the slaves. The slaves receive the order in ERGASTULUM.
 426         time00=MPI_Wtime()
 427 c      write (iout,*) "CHAINBUILD_CART: DC before BCAST"
 428 c      do i=0,nres
 429 c        write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3),
 430 c     &   (dc(j,i+nres),j=1,3)
 431 c      enddo
 432         if (fg_rank.eq.0)
 433      &    call MPI_Bcast(7,1,MPI_INTEGER,king,FG_COMM,IERROR)
 434         time_bcast7=time_bcast7+MPI_Wtime()-time00
 435         time01=MPI_Wtime()
 436         call MPI_Bcast(dc(1,0),6*(nres+1),MPI_DOUBLE_PRECISION,
 437      &    king,FG_COMM,IERR)
 438 c      write (iout,*) "CHAINBUILD_CART: DC after BCAST"
 439 c      do i=0,nres
 440 c        write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3),
 441 c     &   (dc(j,i+nres),j=1,3)
 442 c      enddo
 443 c        write (iout,*) "End BCAST in chainbuild_cart"
 444 c        call flush(iout)
 445         time_bcast=time_bcast+MPI_Wtime()-time00
 446         time_bcastc=time_bcastc+MPI_Wtime()-time01
 447       endif
 448 #endif
 449       do j=1,3
 450         c(j,1)=dc(j,0)
 451       enddo
 452       do i=2,nres
 453         do j=1,3
 454           c(j,i)=c(j,i-1)+dc(j,i-1)
 455         enddo
 456       enddo
 457       do i=1,nres
 458         do j=1,3
 459           c(j,i+nres)=c(j,i)+dc(j,i+nres)
 460         enddo
 461       enddo
 462 c      write (iout,*) "CHAINBUILD_CART"
 463 c      call cartprint
 464       call int_from_cart1(.false.)
 465       return
 466       end