X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fcheckder_p.F;h=80dd2136b78b21f7e5c30ee0f8b305966ae928b6;hb=00ff2d632b212c4d4a388e8f7f5394763b65e3bb;hp=32d2366da95bc8580883c764e20d2e97843380d1;hpb=0bb81c1c3180a2079d70af7dd534295e1e0b1e4c;p=unres.git

diff --git a/source/unres/src_MD-M/checkder_p.F b/source/unres/src_MD-M/checkder_p.F
index 32d2366..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)
@@ -277,12 +280,15 @@ c      rlambd=0.3d0
       icg=1
       nf=0
       nfl=0                
+      print *,"ATU 3"
       call intout
 c      call intcartderiv
 c      call checkintcartgrad
       call zerograd
-      aincr=1.0D-5
-      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)
@@ -297,8 +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)
@@ -362,6 +370,7 @@ c      call checkintcartgrad
       endif
       write (iout,'(/a/)') 'Gradient in virtual-bond and SC vectors'
       do i=0,nres
+        print *,i
         do j=1,3
 	  xx(j)=c(j,i+nres)
 	  ddc(j)=dc(j,i) 
@@ -395,6 +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))
@@ -506,8 +516,10 @@ c-------------------------------------------------------------------------
 #else
       do i=2,nres
 #endif
+C        print *,i
         dnorm1=dist(i-1,i)
-        dnorm2=dist(i,i+1) 
+        dnorm2=dist(i,i+1)
+C        print *,i,dnorm1,dnorm2 
 	do j=1,3
 	  c(j,maxres2)=0.5D0*(2*c(j,i)+(c(j,i-1)-c(j,i))/dnorm1
      &     +(c(j,i+1)-c(j,i))/dnorm2)
@@ -528,11 +540,16 @@ c-------------------------------------------------------------------------
         endif
         endif
         omeg(i)=beta(nres+i,i,maxres2,i+1)
+C        print *,omeg(i)
         alph(i)=alpha(nres+i,i,maxres2)
+C        print *,alph(i)
         theta(i+1)=alpha(i-1,i,i+1)
         vbld(i)=dist(i-1,i)
+C        print *,vbld(i)
         vbld_inv(i)=1.0d0/vbld(i)
         vbld(nres+i)=dist(nres+i,i)
+C            print *,vbld(i+nres)
+
         if (itype(i).ne.10) then
           vbld_inv(nres+i)=1.0d0/vbld(nres+i)
         else
@@ -618,6 +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'
@@ -632,8 +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
@@ -664,12 +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