X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=inline;f=source%2Funres%2Fsrc_MD-M%2Fcheckder_p.F;h=80dd2136b78b21f7e5c30ee0f8b305966ae928b6;hb=00ff2d632b212c4d4a388e8f7f5394763b65e3bb;hp=4ebfd056881eefaf30632b486fdc1efc69395f8a;hpb=bf8b3ab324569ca7ae7bb9045ad9358f6826a150;p=unres.git

diff --git a/source/unres/src_MD-M/checkder_p.F b/source/unres/src_MD-M/checkder_p.F
index 4ebfd05..80dd213 100644
--- a/source/unres/src_MD-M/checkder_p.F
+++ b/source/unres/src_MD-M/checkder_p.F
@@ -2,6 +2,7 @@
 C Check the gradient of Cartesian coordinates in internal coordinates.
       implicit real*8 (a-h,o-z)
       include 'DIMENSIONS'
+      include 'COMMON.CONTROL'
       include 'COMMON.IOUNITS'
       include 'COMMON.VAR'
       include 'COMMON.CHAIN'
@@ -14,8 +15,9 @@ C Check the gradient of Cartesian coordinates in internal coordinates.
 * Check the gradient of the virtual-bond and SC vectors in the internal
 * coordinates.
 *    
-      aincr=1.0d-7  
-      aincr2=5.0d-8   
+      print '("Calling CHECK_ECART",1pd12.3)',aincr
+      write (iout,'("Calling CHECK_ECART",1pd12.3)') aincr
+      aincr2=0.5d0*aincr
       call cartder
       write (iout,'(a)') '**************** dx/dalpha'
       write (iout,'(a)')
@@ -175,6 +177,7 @@ C----------------------------------------------------------------------------
 C Check the gradient of the energy in Cartesian coordinates. 
       implicit real*8 (a-h,o-z)
       include 'DIMENSIONS'
+      include 'COMMON.CONTROL'
       include 'COMMON.CHAIN'
       include 'COMMON.DERIV'
       include 'COMMON.IOUNITS'
@@ -191,8 +194,8 @@ C Check the gradient of the energy in Cartesian coordinates.
       nf=0
       nfl=0                
       call zerograd
-      aincr=1.0D-7
-      print '(a)','CG processor',me,' calling CHECK_CART.'
+      print '("Calling CHECK_ECART",1pd12.3)',aincr
+      write (iout,'("Calling CHECK_ECART",1pd12.3)') aincr
       nf=0
       icall=0
       call geom_to_var(nvar,x)
@@ -272,8 +275,8 @@ C Check the gradient of the energy in Cartesian coordinates.
       integer uiparm(1)
       double precision urparm(1)
       external fdum
-      r_cut=2.0d0
-      rlambd=0.3d0
+c      r_cut=2.0d0
+c      rlambd=0.3d0
       icg=1
       nf=0
       nfl=0                
@@ -282,8 +285,10 @@ C Check the gradient of the energy in Cartesian coordinates.
 c      call intcartderiv
 c      call checkintcartgrad
       call zerograd
-      aincr=8.0D-6
-      write(iout,*) 'Calling CHECK_ECARTINT.'
+c      aincr=8.0D-7
+c      aincr=1.0D-7
+      print '("Calling CHECK_ECARTINT",1pd12.3)',aincr
+      write (iout,'("Calling CHECK_ECARTINT",1pd12.3)') aincr
       nf=0
       icall=0
       call geom_to_var(nvar,x)
@@ -298,8 +303,10 @@ c      call checkintcartgrad
         write (iout,*) "exit cartgrad"
         call flush(iout)
         icall =1
+        write (iout,*) "gcard and gxcart"
         do i=1,nres
-          write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3)
+          write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),
+     &      (gxcart(j,i),j=1,3)
         enddo
         do j=1,3
           grad_s(j,0)=gcart(j,0)
@@ -397,6 +404,7 @@ c            write (iout,*) "etot11",etot11," etot12",etot12
 c          write(iout,'(2i5,2(a,f15.10))')i,j," etot",etot," etot1",etot1
 	  dc(j,i)=ddc(j)-aincr
           call chainbuild_cart
+C          print *,c(j,i)
 c          call int_from_cart1(.false.)
           if (.not.split_ene) then
             call etotal(energia1(0))
@@ -627,6 +635,7 @@ c----------------------------------------------------------------------------
 C Check the gradient of energy in internal coordinates.
       implicit real*8 (a-h,o-z)
       include 'DIMENSIONS'
+      include 'COMMON.CONTROL'
       include 'COMMON.CHAIN'
       include 'COMMON.DERIV'
       include 'COMMON.IOUNITS'
@@ -641,8 +650,9 @@ C Check the gradient of energy in internal coordinates.
       character*6 key
       external fdum
       call zerograd
-      aincr=1.0D-7
-      print '(a)','Calling CHECK_INT.'
+c      aincr=1.0D-7
+      print '("Calling CHECK_INT",1pd12.3)',aincr
+      write (iout,'("Calling CHECK_INT",1pd12.3)') aincr
       nf=0
       nfl=0
       icg=1
@@ -673,12 +683,12 @@ cd    write (iout,'(i3,1pe14.4)') (i,gana(i),i=1,nvar)
         xi=x(i)
         x(i)=xi-0.5D0*aincr
         call var_to_geom(nvar,x)
-        call chainbuild
+        call chainbuild_extconf
         call etotal(energia1(0))
         etot1=energia1(0)
         x(i)=xi+0.5D0*aincr
         call var_to_geom(nvar,x)
-        call chainbuild
+        call chainbuild_extconf
         call etotal(energia2(0))
         etot2=energia2(0)
         gg(i)=(etot2-etot1)/aincr