source/unres/src_MD-M/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 #ifdef DEBUG
 275       write (iout,*) "Before sum_gradient"
 276       do i=1,nres-1
 277         write (iout,*) i," gradc  ",(gradc(j,i,icg),j=1,3)
 278         write (iout,*) i," gradx  ",(gradx(j,i,icg),j=1,3)
 279       enddo
 280 #endif
 281       call sum_gradient
 282 #ifdef TIMING
 283 #endif
 284 #ifdef DEBUG
 285       write (iout,*) "After sum_gradient"
 286       do i=1,nres-1
 287         write (iout,*) i," gradc  ",(gradc(j,i,icg),j=1,3)
 288         write (iout,*) i," gradx  ",(gradx(j,i,icg),j=1,3)
 289       enddo
 290 #endif
 291 c If performing constraint dynamics, add the gradients of the constraint energy
 292       if(usampl.and.totT.gt.eq_time) then
 293          do i=1,nct
 294            do j=1,3
 295              gradc(j,i,icg)=gradc(j,i,icg)+dudconst(j,i)+duscdiff(j,i)
 296              gradx(j,i,icg)=gradx(j,i,icg)+dudxconst(j,i)+duscdiffx(j,i)
 297            enddo
 298          enddo
 299          do i=1,nres-3
 300            gloc(i,icg)=gloc(i,icg)+dugamma(i)
 301          enddo
 302          do i=1,nres-2
 303            gloc(nphi+i,icg)=gloc(nphi+i,icg)+dutheta(i)
 304          enddo
 305       endif
 306 #ifdef TIMING
 307       time01=MPI_Wtime()
 308 #endif
 309       call intcartderiv
 310 #ifdef TIMING
 311       time_intcartderiv=time_intcartderiv+MPI_Wtime()-time01
 312 #endif
 313 cd      call checkintcartgrad
 314 cd      write(iout,*) 'calling int_to_cart'
 315 #ifdef DEBUG
 316       write (iout,*) "gcart, gxcart, gloc before int_to_cart"
 317 #endif
 318       do i=0,nct
 319         do j=1,3
 320           gcart(j,i)=gradc(j,i,icg)
 321           gxcart(j,i)=gradx(j,i,icg)
 322         enddo
 323 #ifdef DEBUG
 324         write (iout,'(i5,2(3f10.5,5x),f10.5)') i,(gcart(j,i),j=1,3),
 325      &    (gxcart(j,i),j=1,3),gloc(i,icg)
 326 #endif
 327       enddo
 328 #ifdef TIMING
 329       time01=MPI_Wtime()
 330 #endif
 331       call int_to_cart
 332 #ifdef TIMING
 333       time_inttocart=time_inttocart+MPI_Wtime()-time01
 334 #endif
 335 #ifdef DEBUG
 336       write (iout,*) "gcart and gxcart after int_to_cart"
 337       do i=0,nres-1
 338         write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),
 339      &      (gxcart(j,i),j=1,3)
 340       enddo
 341 #endif
 342 #ifdef TIMING
 343       time_cartgrad=time_cartgrad+MPI_Wtime()-time00
 344 #endif
 345       return
 346       end
 347 C-------------------------------------------------------------------------
 348       subroutine zerograd
 349       implicit real*8 (a-h,o-z)
 350       include 'DIMENSIONS'
 351       include 'COMMON.DERIV'
 352       include 'COMMON.CHAIN'
 353       include 'COMMON.VAR'
 354       include 'COMMON.MD'
 355       include 'COMMON.SCCOR'
 356 C
 357 C Initialize Cartesian-coordinate gradient
 358 C
 359       do i=-1,nres
 360         do j=1,3
 361           gvdwx(j,i)=0.0D0
 362           gradx_scp(j,i)=0.0D0
 363           gvdwc(j,i)=0.0D0
 364           gvdwc_scp(j,i)=0.0D0
 365           gvdwc_scpp(j,i)=0.0d0
 366           gelc (j,i)=0.0D0
 367           gelc_long(j,i)=0.0D0
 368           gradb(j,i)=0.0d0
 369           gradbx(j,i)=0.0d0
 370           gvdwpp(j,i)=0.0d0
 371           gel_loc(j,i)=0.0d0
 372           gel_loc_long(j,i)=0.0d0
 373           ghpbc(j,i)=0.0D0
 374           ghpbx(j,i)=0.0D0
 375           gsaxsc(j,i)=0.0D0
 376           gsaxsx(j,i)=0.0D0
 377           gcorr3_turn(j,i)=0.0d0
 378           gcorr4_turn(j,i)=0.0d0
 379           gradcorr(j,i)=0.0d0
 380           gradcorr_long(j,i)=0.0d0
 381           gradcorr5_long(j,i)=0.0d0
 382           gradcorr6_long(j,i)=0.0d0
 383           gcorr6_turn_long(j,i)=0.0d0
 384           gradcorr5(j,i)=0.0d0
 385           gradcorr6(j,i)=0.0d0
 386           gcorr6_turn(j,i)=0.0d0
 387           gsccorc(j,i)=0.0d0
 388           gsccorx(j,i)=0.0d0
 389           gradc(j,i,icg)=0.0d0
 390           gradx(j,i,icg)=0.0d0
 391           gscloc(j,i)=0.0d0
 392           gsclocx(j,i)=0.0d0
 393           gliptranc(j,i)=0.0d0
 394           gliptranx(j,i)=0.0d0
 395           gradafm(j,i)=0.0d0
 396           do intertyp=1,3
 397            gloc_sc(intertyp,i,icg)=0.0d0
 398           enddo
 399         enddo
 400       enddo
 401 c
 402 c Initialize the gradients of local restraints
 403 c
 404       do i=1,nres
 405         dutheta(i)=0.0d0
 406         dugamma(i)=0.0d0
 407         do j=1,3
 408           duscdiff(j,i)=0.0d0
 409           duscdiffx(j,i)=0.0d0
 410         enddo
 411       enddo
 412 C
 413 C Initialize the gradient of local energy terms.
 414 C
 415       do i=1,4*nres
 416         gloc(i,icg)=0.0D0
 417       enddo
 418       do i=1,nres
 419         gel_loc_loc(i)=0.0d0
 420         gcorr_loc(i)=0.0d0
 421         g_corr5_loc(i)=0.0d0
 422         g_corr6_loc(i)=0.0d0
 423         gel_loc_turn3(i)=0.0d0
 424         gel_loc_turn4(i)=0.0d0
 425         gel_loc_turn6(i)=0.0d0
 426         gsccor_loc(i)=0.0d0
 427       enddo
 428 c initialize gcart and gxcart
 429       do i=0,nres
 430         do j=1,3
 431           gcart(j,i)=0.0d0
 432           gxcart(j,i)=0.0d0
 433         enddo
 434       enddo
 435       return
 436       end
 437 c-------------------------------------------------------------------------
 438       double precision function fdum()
 439       fdum=0.0D0
 440       return
 441       end