debugging 5Dia

[unres4.git] / source / unres / energy.f90

diff --git a/source/unres/energy.f90 b/source/unres/energy.f90
index be3034e..0dbcd9c 100644 (file)
--- a/source/unres/energy.f90
+++ b/source/unres/energy.f90
@@ -6787,12 +6787,12 @@
         difi=phii-phi0(i)
         if (difi.gt.drange(i)) then
           difi=difi-drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+          edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
         else if (difi.lt.-drange(i)) then
           difi=difi+drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+          edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
         endif
 !        write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii,
 !     &    rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
@@ -6898,12 +6898,12 @@
         difi=pinorm(phii-phi0(i))
         if (difi.gt.drange(i)) then
           difi=difi-drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+          edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
         else if (difi.lt.-drange(i)) then
           difi=difi+drange(i)
-          edihcnstr=edihcnstr+0.25d0*ftors*difi**4
-          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3
+          edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+          gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
         else
           difi=0.0
         endif
@@ -11794,27 +11794,13 @@
       write(iout,*) 'Calling CHECK_ECARTINT.'
       nf=0
       icall=0
-      write (iout,*) "Before geom_to_var"
       call geom_to_var(nvar,x)
-      write (iout,*) "after geom_to_var"
       write (iout,*) "split_ene ",split_ene
       call flush(iout)
       if (.not.split_ene) then
-        write(iout,*) 'Calling CHECK_ECARTINT if'
         call etotal(energia)
-!elwrite(iout,*) 'Calling CHECK_ECARTINT if'
         etot=energia(0)
-        write (iout,*) "etot",etot
-        call flush(iout)
-!el        call enerprint(energia)
-!elwrite(iout,*) 'Calling CHECK_ECARTINT if'
-        call flush(iout)
-        write (iout,*) "enter cartgrad"
-        call flush(iout)
         call cartgrad
-!elwrite(iout,*) 'Calling CHECK_ECARTINT if'
-        write (iout,*) "exit cartgrad"
-        call flush(iout)
         icall =1
         do i=1,nres
           write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3)
@@ -11822,7 +11808,6 @@
         do j=1,3
           grad_s(j,0)=gcart(j,0)
         enddo
-!elwrite(iout,*) 'Calling CHECK_ECARTINT if'
         do i=1,nres
           do j=1,3
             grad_s(j,i)=gcart(j,i)
@@ -11830,19 +11815,12 @@
           enddo
         enddo
       else
-write(iout,*) 'Calling CHECK_ECARTIN else.'
 !- split gradient check
         call zerograd
         call etotal_long(energia)
 !el        call enerprint(energia)
-        call flush(iout)
-        write (iout,*) "enter cartgrad"
-        call flush(iout)
         call cartgrad
-        write (iout,*) "exit cartgrad"
-        call flush(iout)
         icall =1
-        write (iout,*) "longrange grad"
         do i=1,nres
           write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),&
           (gxcart(j,i),j=1,3)
@@ -11859,14 +11837,8 @@ write(iout,*) 'Calling CHECK_ECARTIN else.'
         call zerograd
         call etotal_short(energia)
         call enerprint(energia)
-        call flush(iout)
-        write (iout,*) "enter cartgrad"
-        call flush(iout)
         call cartgrad
-        write (iout,*) "exit cartgrad"
-        call flush(iout)
         icall =1
-        write (iout,*) "shortrange grad"
         do i=1,nres
           write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),&
           (gxcart(j,i),j=1,3)
@@ -12049,12 +12021,7 @@ write(iout,*) 'Calling CHECK_ECARTIN else.'
         call etotal(energia)
         etot=energia(0)
 !el        call enerprint(energia)
-        call flush(iout)
-        write (iout,*) "enter cartgrad"
-        call flush(iout)
         call cartgrad
-        write (iout,*) "exit cartgrad"
-        call flush(iout)
         icall =1
         do i=1,nres
           write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3)
@@ -12074,14 +12041,8 @@ write(iout,*) 'Calling CHECK_ECARTIN else.'
         call zerograd
         call etotal_long(energia)
 !el        call enerprint(energia)
-        call flush(iout)
-        write (iout,*) "enter cartgrad"
-        call flush(iout)
         call cartgrad
-        write (iout,*) "exit cartgrad"
-        call flush(iout)
         icall =1
-        write (iout,*) "longrange grad"
         do i=1,nres
           write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),&
           (gxcart(j,i),j=1,3)
@@ -12098,14 +12059,8 @@ write(iout,*) 'Calling CHECK_ECARTIN else.'
         call zerograd
         call etotal_short(energia)
 !el        call enerprint(energia)
-        call flush(iout)
-        write (iout,*) "enter cartgrad"
-        call flush(iout)
         call cartgrad
-        write (iout,*) "exit cartgrad"
-        call flush(iout)
         icall =1
-        write (iout,*) "shortrange grad"
         do i=1,nres
           write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),&
           (gxcart(j,i),j=1,3)
@@ -16231,7 +16186,7 @@ write(iout,*) 'Calling CHECK_ECARTIN else.'
 ! This subrouting calculates total Cartesian coordinate gradient. 
 ! The subroutine chainbuild_cart and energy MUST be called beforehand.
 !
-!el#define DEBUG
+#define DEBUG
 #ifdef TIMING
       time00=MPI_Wtime()
 #endif
@@ -16333,7 +16288,7 @@ write(iout,*) 'Calling CHECK_ECARTIN else.'
 #ifdef TIMING
             time_cartgrad=time_cartgrad+MPI_Wtime()-time00
 #endif
-      !el#undef DEBUG
+#undef DEBUG
             return
             end subroutine cartgrad
       !-----------------------------------------------------------------------------