source/unres/src_CSA/gradient_p.F

   1       subroutine gradient(n,x,nf,g,uiparm,urparm,ufparm)
   2       implicit real*8 (a-h,o-z)
   3       include 'DIMENSIONS'
   4       include 'COMMON.CHAIN'
   5       include 'COMMON.DERIV'
   6       include 'COMMON.VAR'
   7       include 'COMMON.INTERACT'
   8       include 'COMMON.FFIELD'
   9       include 'COMMON.MD_'
  10       include 'COMMON.IOUNITS'
  11       external ufparm
  12       integer uiparm(1)
  13       double precision urparm(1)
  14       dimension x(maxvar),g(maxvar)
  15 c
  16 c This subroutine calculates total internal coordinate gradient.
  17 c Depending on the number of function evaluations, either whole energy
  18 c is evaluated beforehand, Cartesian coordinates and their derivatives in
  19 c internal coordinates are reevaluated or only the cartesian-in-internal
  20 c coordinate derivatives are evaluated. The subroutine was designed to work
  21 c with SUMSL.
  22 c
  23 c
  24       icg=mod(nf,2)+1
  25
  26 cd      print *,'grad',nf,icg
  27       if (nf-nfl+1) 20,30,40
  28    20 call func(n,x,nf,f,uiparm,urparm,ufparm)
  29 c     write (iout,*) 'grad 20'
  30       if (nf.eq.0) return
  31       goto 40
  32    30 call var_to_geom(n,x)
  33       call chainbuild
  34 c     write (iout,*) 'grad 30'
  35 C
  36 C Evaluate the derivatives of virtual bond lengths and SC vectors in variables.
  37 C
  38    40 call cartder
  39 c     write (iout,*) 'grad 40'
  40 c     print *,'GRADIENT: nnt=',nnt,' nct=',nct,' expon=',expon
  41 C
  42 C Convert the Cartesian gradient into internal-coordinate gradient.
  43 C
  44       ind=0
  45       ind1=0
  46       do i=1,nres-2
  47         gthetai=0.0D0
  48         gphii=0.0D0
  49         do j=i+1,nres-1
  50           ind=ind+1
  51 c         ind=indmat(i,j)
  52 c         print *,'GRAD: i=',i,' jc=',j,' ind=',ind
  53           do k=1,3
  54             gthetai=gthetai+dcdv(k,ind)*gradc(k,j,icg)
  55           enddo
  56           do k=1,3
  57             gphii=gphii+dcdv(k+3,ind)*gradc(k,j,icg)
  58           enddo
  59         enddo
  60         do j=i+1,nres-1
  61           ind1=ind1+1
  62 c         ind1=indmat(i,j)
  63 c         print *,'GRAD: i=',i,' jx=',j,' ind1=',ind1
  64           do k=1,3
  65             gthetai=gthetai+dxdv(k,ind1)*gradx(k,j,icg)
  66             gphii=gphii+dxdv(k+3,ind1)*gradx(k,j,icg)
  67           enddo
  68         enddo
  69         if (i.gt.1) g(i-1)=gphii
  70         if (n.gt.nphi) g(nphi+i)=gthetai
  71       enddo
  72       if (n.le.nphi+ntheta) goto 10
  73       do i=2,nres-1
  74         if (itype(i).ne.10) then
  75           galphai=0.0D0
  76           gomegai=0.0D0
  77           do k=1,3
  78             galphai=galphai+dxds(k,i)*gradx(k,i,icg)
  79           enddo
  80           do k=1,3
  81             gomegai=gomegai+dxds(k+3,i)*gradx(k,i,icg)
  82           enddo
  83           g(ialph(i,1))=galphai
  84           g(ialph(i,1)+nside)=gomegai
  85         endif
  86       enddo
  87 C
  88 C Add the components corresponding to local energy terms.
  89 C
  90    10 continue
  91       do i=1,nvar
  92 cd      write (iout,*) 'i=',i,'g=',g(i),' gloc=',gloc(i,icg)
  93         g(i)=g(i)+gloc(i,icg)
  94       enddo
  95 C Uncomment following three lines for diagnostics.
  96 cd    call intout
  97 cd    call briefout(0,0.0d0)
  98 cd    write (iout,'(i3,1pe15.5)') (k,g(k),k=1,n)
  99       return
 100       end
 101 C-------------------------------------------------------------------------
 102       subroutine grad_restr(n,x,nf,g,uiparm,urparm,ufparm)
 103       implicit real*8 (a-h,o-z)
 104       include 'DIMENSIONS'
 105       include 'COMMON.CHAIN'
 106       include 'COMMON.DERIV'
 107       include 'COMMON.VAR'
 108       include 'COMMON.INTERACT'
 109       include 'COMMON.FFIELD'
 110       include 'COMMON.IOUNITS'
 111       external ufparm
 112       integer uiparm(1)
 113       double precision urparm(1)
 114       dimension x(maxvar),g(maxvar)
 115
 116       icg=mod(nf,2)+1
 117       if (nf-nfl+1) 20,30,40
 118    20 call func_restr(n,x,nf,f,uiparm,urparm,ufparm)
 119 c     write (iout,*) 'grad 20'
 120       if (nf.eq.0) return
 121       goto 40
 122    30 continue
 123 #ifdef OSF
 124 c     Intercept NaNs in the coordinates
 125 c      write(iout,*) (var(i),i=1,nvar)
 126       x_sum=0.D0
 127       do i=1,n
 128         x_sum=x_sum+x(i)
 129       enddo
 130       if (x_sum.ne.x_sum) then
 131         write(iout,*)" *** grad_restr : Found NaN in coordinates"
 132         call flush(iout)
 133         print *," *** grad_restr : Found NaN in coordinates"
 134         return
 135       endif
 136 #endif
 137       call var_to_geom_restr(n,x)
 138       call chainbuild
 139 C
 140 C Evaluate the derivatives of virtual bond lengths and SC vectors in variables.
 141 C
 142    40 call cartder
 143 C
 144 C Convert the Cartesian gradient into internal-coordinate gradient.
 145 C
 146
 147       ig=0
 148       ind=nres-2
 149       do i=2,nres-2
 150        IF (mask_phi(i+2).eq.1) THEN
 151         gphii=0.0D0
 152         do j=i+1,nres-1
 153           ind=ind+1
 154           do k=1,3
 155             gphii=gphii+dcdv(k+3,ind)*gradc(k,j,icg)
 156             gphii=gphii+dxdv(k+3,ind)*gradx(k,j,icg)
 157           enddo
 158         enddo
 159         ig=ig+1
 160         g(ig)=gphii
 161        ELSE
 162         ind=ind+nres-1-i
 163        ENDIF
 164       enddo
 165
 166
 167       ind=0
 168       do i=1,nres-2
 169        IF (mask_theta(i+2).eq.1) THEN
 170         ig=ig+1
 171         gthetai=0.0D0
 172         do j=i+1,nres-1
 173           ind=ind+1
 174           do k=1,3
 175             gthetai=gthetai+dcdv(k,ind)*gradc(k,j,icg)
 176             gthetai=gthetai+dxdv(k,ind)*gradx(k,j,icg)
 177           enddo
 178         enddo
 179         g(ig)=gthetai
 180        ELSE
 181         ind=ind+nres-1-i
 182        ENDIF
 183       enddo
 184
 185       do i=2,nres-1
 186         if (itype(i).ne.10) then
 187          IF (mask_side(i).eq.1) THEN
 188           ig=ig+1
 189           galphai=0.0D0
 190           do k=1,3
 191             galphai=galphai+dxds(k,i)*gradx(k,i,icg)
 192           enddo
 193           g(ig)=galphai
 194          ENDIF
 195         endif
 196       enddo
 197
 198
 199       do i=2,nres-1
 200         if (itype(i).ne.10) then
 201          IF (mask_side(i).eq.1) THEN
 202           ig=ig+1
 203           gomegai=0.0D0
 204           do k=1,3
 205             gomegai=gomegai+dxds(k+3,i)*gradx(k,i,icg)
 206           enddo
 207           g(ig)=gomegai
 208          ENDIF
 209         endif
 210       enddo
 211
 212 C
 213 C Add the components corresponding to local energy terms.
 214 C
 215
 216       ig=0
 217       igall=0
 218       do i=4,nres
 219         igall=igall+1
 220         if (mask_phi(i).eq.1) then
 221           ig=ig+1
 222           g(ig)=g(ig)+gloc(igall,icg)
 223         endif
 224       enddo
 225
 226       do i=3,nres
 227         igall=igall+1
 228         if (mask_theta(i).eq.1) then
 229           ig=ig+1
 230           g(ig)=g(ig)+gloc(igall,icg)
 231         endif
 232       enddo
 233
 234       do ij=1,2
 235       do i=2,nres-1
 236         if (itype(i).ne.10) then
 237           igall=igall+1
 238           if (mask_side(i).eq.1) then
 239             ig=ig+1
 240             g(ig)=g(ig)+gloc(igall,icg)
 241           endif
 242         endif
 243       enddo
 244       enddo
 245
 246 cd      do i=1,ig
 247 cd        write (iout,'(a2,i5,a3,f25.8)') 'i=',i,' g=',g(i)
 248 cd      enddo
 249       return
 250       end
 251 C-------------------------------------------------------------------------
 252       subroutine cartgrad
 253       implicit real*8 (a-h,o-z)
 254       include 'DIMENSIONS'
 255 #ifdef MPI
 256       include 'mpif.h'
 257 #endif
 258       include 'COMMON.CHAIN'
 259       include 'COMMON.DERIV'
 260       include 'COMMON.VAR'
 261       include 'COMMON.INTERACT'
 262       include 'COMMON.FFIELD'
 263       include 'COMMON.MD_'
 264       include 'COMMON.IOUNITS'
 265       include 'COMMON.TIME1'
 266 c
 267 c This subrouting calculates total Cartesian coordinate gradient.
 268 c The subroutine chainbuild_cart and energy MUST be called beforehand.
 269 c
 270 #ifdef TIMING
 271       time00=MPI_Wtime()
 272 #endif
 273       icg=1
 274       call sum_gradient
 275 #ifdef TIMING
 276 #endif
 277 cd      write (iout,*) "After sum_gradient"
 278 cd      do i=1,nres-1
 279 cd        write (iout,*) i," gradc  ",(gradc(j,i,icg),j=1,3)
 280 cd        write (iout,*) i," gradx  ",(gradx(j,i,icg),j=1,3)
 281 cd      enddo
 282 c If performing constraint dynamics, add the gradients of the constraint energy
 283       if(usampl.and.totT.gt.eq_time) then
 284          do i=1,nct
 285            do j=1,3
 286              gradc(j,i,icg)=gradc(j,i,icg)+dudconst(j,i)+duscdiff(j,i)
 287              gradx(j,i,icg)=gradx(j,i,icg)+dudxconst(j,i)+duscdiffx(j,i)
 288            enddo
 289          enddo
 290          do i=1,nres-3
 291            gloc(i,icg)=gloc(i,icg)+dugamma(i)
 292          enddo
 293          do i=1,nres-2
 294            gloc(nphi+i,icg)=gloc(nphi+i,icg)+dutheta(i)
 295          enddo
 296       endif
 297 #ifdef TIMING
 298       time01=MPI_Wtime()
 299 #endif
 300       call intcartderiv
 301 #ifdef TIMING
 302       time_intcartderiv=time_intcartderiv+MPI_Wtime()-time01
 303 #endif
 304 cd      call checkintcartgrad
 305 cd      write(iout,*) 'calling int_to_cart'
 306 cd      write (iout,*) "gcart, gxcart, gloc before int_to_cart"
 307       do i=1,nct
 308         do j=1,3
 309           gcart(j,i)=gradc(j,i,icg)
 310           gxcart(j,i)=gradx(j,i,icg)
 311         enddo
 312 cd        write (iout,'(i5,2(3f10.5,5x),f10.5)') i,(gcart(j,i),j=1,3),
 313 cd     &    (gxcart(j,i),j=1,3),gloc(i,icg)
 314       enddo
 315 #ifdef TIMING
 316       time01=MPI_Wtime()
 317 #endif
 318       call int_to_cart
 319 #ifdef TIMING
 320       time_inttocart=time_inttocart+MPI_Wtime()-time01
 321 #endif
 322 cd      write (iout,*) "gcart and gxcart after int_to_cart"
 323 cd      do i=0,nres-1
 324 cd        write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),
 325 cd     &      (gxcart(j,i),j=1,3)
 326 cd      enddo
 327 #ifdef TIMING
 328       time_cartgrad=time_cartgrad+MPI_Wtime()-time00
 329 #endif
 330       return
 331       end
 332 C-------------------------------------------------------------------------
 333       subroutine zerograd
 334       implicit real*8 (a-h,o-z)
 335       include 'DIMENSIONS'
 336       include 'COMMON.DERIV'
 337       include 'COMMON.CHAIN'
 338       include 'COMMON.VAR'
 339       include 'COMMON.MD_'
 340       include 'COMMON.SCCOR'
 341 C
 342 C Initialize Cartesian-coordinate gradient
 343 C
 344       do i=1,nres
 345         do j=1,3
 346           gvdwx(j,i)=0.0D0
 347           gvdwxT(j,i)=0.0D0
 348           gradx_scp(j,i)=0.0D0
 349           gvdwc(j,i)=0.0D0
 350           gvdwcT(j,i)=0.0D0
 351           gvdwc_scp(j,i)=0.0D0
 352           gvdwc_scpp(j,i)=0.0d0
 353           gelc (j,i)=0.0D0
 354           gelc_long(j,i)=0.0D0
 355           gradb(j,i)=0.0d0
 356           gradbx(j,i)=0.0d0
 357           gvdwpp(j,i)=0.0d0
 358           gel_loc(j,i)=0.0d0
 359           gel_loc_long(j,i)=0.0d0
 360           ghpbc(j,i)=0.0D0
 361           ghpbx(j,i)=0.0D0
 362           gcorr3_turn(j,i)=0.0d0
 363           gcorr4_turn(j,i)=0.0d0
 364           gradcorr(j,i)=0.0d0
 365           gradcorr_long(j,i)=0.0d0
 366           gradcorr5_long(j,i)=0.0d0
 367           gradcorr6_long(j,i)=0.0d0
 368           gcorr6_turn_long(j,i)=0.0d0
 369           gradcorr5(j,i)=0.0d0
 370           gradcorr6(j,i)=0.0d0
 371           gcorr6_turn(j,i)=0.0d0
 372           gsccorc(j,i)=0.0d0
 373           gsccorx(j,i)=0.0d0
 374           gradc(j,i,icg)=0.0d0
 375           gradx(j,i,icg)=0.0d0
 376           gscloc(j,i)=0.0d0
 377           gsclocx(j,i)=0.0d0
 378           do intertyp=1,3
 379            gloc_sc(intertyp,i,icg)=0.0d0
 380           enddo
 381         enddo
 382       enddo
 383 C
 384 C Initialize the gradient of local energy terms.
 385 C
 386       do i=1,4*nres
 387         gloc(i,icg)=0.0D0
 388       enddo
 389       do i=1,nres
 390         gel_loc_loc(i)=0.0d0
 391         gcorr_loc(i)=0.0d0
 392         g_corr5_loc(i)=0.0d0
 393         g_corr6_loc(i)=0.0d0
 394         gel_loc_turn3(i)=0.0d0
 395         gel_loc_turn4(i)=0.0d0
 396         gel_loc_turn6(i)=0.0d0
 397         gsccor_loc(i)=0.0d0
 398       enddo
 399 c initialize gcart and gxcart
 400       do i=0,nres
 401         do j=1,3
 402           gcart(j,i)=0.0d0
 403           gxcart(j,i)=0.0d0
 404         enddo
 405       enddo
 406       return
 407       end
 408 c-------------------------------------------------------------------------
 409       double precision function fdum()
 410       fdum=0.0D0
 411       return
 412       end