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restoring read2sigma code after wrong merge
[unres.git]
/
source
/
unres
/
src_MD
/
energy_p_new_barrier.F
diff --git
a/source/unres/src_MD/energy_p_new_barrier.F
b/source/unres/src_MD/energy_p_new_barrier.F
index
002f211
..
b76681e
100644
(file)
--- a/
source/unres/src_MD/energy_p_new_barrier.F
+++ b/
source/unres/src_MD/energy_p_new_barrier.F
@@
-99,6
+99,12
@@
c if (modecalc.eq.12.or.modecalc.eq.14) then
c call int_from_cart1(.false.)
c endif
#endif
c call int_from_cart1(.false.)
c endif
#endif
+#ifndef DFA
+ edfadis=0.0d0
+ edfator=0.0d0
+ edfanei=0.0d0
+ edfabet=0.0d0
+#endif
#ifdef TIMING
#ifdef MPI
time00=MPI_Wtime()
#ifdef TIMING
#ifdef MPI
time00=MPI_Wtime()
@@
-132,6
+138,7
@@
C
C Calculate electrostatic (H-bonding) energy of the main chain.
C
107 continue
C Calculate electrostatic (H-bonding) energy of the main chain.
C
107 continue
+#ifdef DFA
C BARTEK for dfa test!
if (wdfa_dist.gt.0) then
call edfad(edfadis)
C BARTEK for dfa test!
if (wdfa_dist.gt.0) then
call edfad(edfadis)
@@
-156,6
+163,7
@@
c print*, 'edfan is finished!', edfanei
else
edfabet=0
endif
else
edfabet=0
endif
+#endif
c print*, 'edfab is finished!', edfabet
cmc
cmc Sep-06: egb takes care of dynamic ss bonds too
c print*, 'edfab is finished!', edfabet
cmc
cmc Sep-06: egb takes care of dynamic ss bonds too
@@
-6030,6
+6038,8
@@
c write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
dij=dist(i,j)
c write (iout,*) "dij(",i,j,") =",dij
do k=1,constr_homology
dij=dist(i,j)
c write (iout,*) "dij(",i,j,") =",dij
do k=1,constr_homology
+c write(iout,*) ii,k,i,j,l_homo(k,ii),dij,odl(k,ii)
+ if(.not.l_homo(k,ii)) cycle
distance(k)=odl(k,ii)-dij
c write (iout,*) "distance(",k,") =",distance(k)
c
distance(k)=odl(k,ii)-dij
c write (iout,*) "distance(",k,") =",distance(k)
c
@@
-6062,6
+6072,7
@@
c write (iout,* )"min_odl",min_odl
c Nie wiem po co to liczycie jeszcze raz!
c odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/
c & (2*(sigma_odl(i,j,k))**2))
c Nie wiem po co to liczycie jeszcze raz!
c odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/
c & (2*(sigma_odl(i,j,k))**2))
+ if(.not.l_homo(k,ii)) cycle
if (waga_dist.ge.0.0d0) then
c
c For Gaussian-type Urestr
if (waga_dist.ge.0.0d0) then
c
c For Gaussian-type Urestr
@@
-6111,6
+6122,7
@@
c godl=dexp(((-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2))
c & *waga_dist)+min_odl
c sgodl=-godl(k)*distance(k)*sigma_odl(k,ii)*waga_dist
c
c & *waga_dist)+min_odl
c sgodl=-godl(k)*distance(k)*sigma_odl(k,ii)*waga_dist
c
+ if(.not.l_homo(k,ii)) cycle
if (waga_dist.ge.0.0d0) then
c For Gaussian-type Urestr
c
if (waga_dist.ge.0.0d0) then
c For Gaussian-type Urestr
c
@@
-6335,9
+6347,6
@@
c
c sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i)*waga_theta ! right functional form?
sum_sgtheta=sum_sgtheta+sgtheta ! cum variable
enddo
c sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i)*waga_theta ! right functional form?
sum_sgtheta=sum_sgtheta+sgtheta ! cum variable
enddo
-c grad_theta3=sum_sgtheta/sum_gtheta 1/*theta(i)? s. line below
-c grad_theta3=sum_sgtheta/sum_gtheta
-c
c Final value of gradient using same var as in Econstr_back
gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)
& +sum_sgtheta/sum_gtheta*waga_theta
c Final value of gradient using same var as in Econstr_back
gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)
& +sum_sgtheta/sum_gtheta*waga_theta