adam's update

[unres.git] / source / unres / src-HCD-5D / gradient_p.F

diff --git a/source/unres/src-HCD-5D/gradient_p.F b/source/unres/src-HCD-5D/gradient_p.F
index 1d89e0f..82b8c34 100644 (file)
--- a/source/unres/src-HCD-5D/gradient_p.F
+++ b/source/unres/src-HCD-5D/gradient_p.F
@@ -1,3 +1,4 @@
+#ifndef LBFGS
       subroutine gradient(n,x,nf,g,uiparm,urparm,ufparm)
       implicit none
       include 'DIMENSIONS'
@@ -36,60 +37,12 @@ c     write (iout,*) 'grad 20'
       if (nf.eq.0) return
       goto 40
    30 call var_to_geom(n,x)
-      call chainbuild 
+      call chainbuild_extconf 
 c     write (iout,*) 'grad 30'
 C
-C Evaluate the derivatives of virtual bond lengths and SC vectors in variables.
-C
-   40 call cartder
-c     write (iout,*) 'grad 40'
-c     print *,'GRADIENT: nnt=',nnt,' nct=',nct,' expon=',expon
+C Transform the gradient to the gradient in angles.
 C
-C Convert the Cartesian gradient into internal-coordinate gradient.
-C
-      ind=0
-      ind1=0
-      do i=1,nres-2
-       gthetai=0.0D0
-       gphii=0.0D0
-       do j=i+1,nres-1
-          ind=ind+1
-c         ind=indmat(i,j)
-c         print *,'GRAD: i=',i,' jc=',j,' ind=',ind
-         do k=1,3
-            gthetai=gthetai+dcdv(k,ind)*gradc(k,j,icg)
-          enddo
-         do k=1,3
-           gphii=gphii+dcdv(k+3,ind)*gradc(k,j,icg)
-          enddo
-        enddo
-       do j=i+1,nres-1
-          ind1=ind1+1
-c         ind1=indmat(i,j)
-c         print *,'GRAD: i=',i,' jx=',j,' ind1=',ind1
-         do k=1,3
-           gthetai=gthetai+dxdv(k,ind1)*gradx(k,j,icg)
-           gphii=gphii+dxdv(k+3,ind1)*gradx(k,j,icg)
-          enddo
-        enddo
-       if (i.gt.1) g(i-1)=gphii
-       if (n.gt.nphi) g(nphi+i)=gthetai
-      enddo
-      if (n.le.nphi+ntheta) goto 10
-      do i=2,nres-1
-       if (itype(i).ne.10) then
-          galphai=0.0D0
-         gomegai=0.0D0
-         do k=1,3
-           galphai=galphai+dxds(k,i)*gradx(k,i,icg)
-          enddo
-         do k=1,3
-           gomegai=gomegai+dxds(k+3,i)*gradx(k,i,icg)
-          enddo
-          g(ialph(i,1))=galphai
-         g(ialph(i,1)+nside)=gomegai
-        endif
-      enddo
+   40 call cart2intgrad(n,g)
 C
 C Add the components corresponding to local energy terms.
 C
@@ -128,7 +81,7 @@ C-------------------------------------------------------------------------
       external ufparm
       integer uiparm(1)
       double precision urparm(1)
-      double precision x(maxvar),g(maxvar)
+      double precision x(maxvar),g(maxvar),gg(maxvar)
       integer i,j,k,ig,ind,ij,igall
       double precision f,gthetai,gphii,galphai,gomegai
 
@@ -158,58 +111,33 @@ c      write(iout,*) (var(i),i=1,nvar)
 C
 C Evaluate the derivatives of virtual bond lengths and SC vectors in variables.
 C
-   40 call cartder
+   40 call cart2intgrad(n,gg)
 C
 C Convert the Cartesian gradient into internal-coordinate gradient.
 C
 
       ig=0
-      ind=nres-2                                                                    
+      ind=nres-2 
       do i=2,nres-2                
-       IF (mask_phi(i+2).eq.1) THEN                                             
-        gphii=0.0D0                                                             
-        do j=i+1,nres-1                                                         
-          ind=ind+1                                 
-          do k=1,3                                                              
-            gphii=gphii+dcdv(k+3,ind)*gradc(k,j,icg)                            
-            gphii=gphii+dxdv(k+3,ind)*gradx(k,j,icg)                           
-          enddo                                                                 
-        enddo                                                                   
+       IF (mask_phi(i+2).eq.1) THEN
         ig=ig+1
-        g(ig)=gphii
-       ELSE
-        ind=ind+nres-1-i
+        g(ig)=gg(i-1)
        ENDIF
       enddo                                        
 
 
-      ind=0
       do i=1,nres-2
        IF (mask_theta(i+2).eq.1) THEN
         ig=ig+1
-       gthetai=0.0D0
-       do j=i+1,nres-1
-          ind=ind+1
-         do k=1,3
-            gthetai=gthetai+dcdv(k,ind)*gradc(k,j,icg)
-            gthetai=gthetai+dxdv(k,ind)*gradx(k,j,icg)
-          enddo
-        enddo
-        g(ig)=gthetai
-       ELSE
-        ind=ind+nres-1-i
+        g(ig)=gg(nphi+i)
        ENDIF
       enddo
 
       do i=2,nres-1
-       if (itype(i).ne.10) then
+        if (itype(i).ne.10) then
          IF (mask_side(i).eq.1) THEN
           ig=ig+1
-          galphai=0.0D0
-         do k=1,3
-           galphai=galphai+dxds(k,i)*gradx(k,i,icg)
-          enddo
-          g(ig)=galphai
+          g(ig)=gg(ialph(i,1))
          ENDIF
         endif
       enddo
@@ -219,11 +147,7 @@ C
         if (itype(i).ne.10) then
          IF (mask_side(i).eq.1) THEN
           ig=ig+1
-         gomegai=0.0D0
-         do k=1,3
-           gomegai=gomegai+dxds(k+3,i)*gradx(k,i,icg)
-          enddo
-         g(ig)=gomegai
+          g(ig)=gg(ialph(i,1)+nside)
          ENDIF
         endif
       enddo
@@ -267,6 +191,7 @@ cd        write (iout,'(a2,i5,a3,f25.8)') 'i=',i,' g=',g(i)
 cd      enddo
       return
       end
+#endif
 C-------------------------------------------------------------------------
       subroutine cartgrad
       implicit none