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unres src_MD-M now HOMOL energy
[unres.git]
/
source
/
unres
/
src_MD-M
/
energy_p_new_barrier.F
diff --git
a/source/unres/src_MD-M/energy_p_new_barrier.F
b/source/unres/src_MD-M/energy_p_new_barrier.F
index
526b4ab
..
ea2fe9e
100644
(file)
--- a/
source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/
source/unres/src_MD-M/energy_p_new_barrier.F
@@
-6895,7
+6895,7
@@
c
c
c
- do i=1,19
+ do i=1,max_template
distancek(i)=9999999.9
enddo
distancek(i)=9999999.9
enddo
@@
-6914,9
+6914,13
@@
c write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
j = jres_homo(ii)
dij=dist(i,j)
c write (iout,*) "dij(",i,j,") =",dij
j = jres_homo(ii)
dij=dist(i,j)
c write (iout,*) "dij(",i,j,") =",dij
+ nexl=0
do k=1,constr_homology
c write(iout,*) ii,k,i,j,l_homo(k,ii),dij,odl(k,ii)
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
+ if(.not.l_homo(k,ii)) then
+ nexl=nexl+1
+ cycle
+ endif
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
@@
-6955,7
+6959,15
@@
c write (iout,* )"min_odl",min_odl
write (iout,*) "distancek",(distancek(k),k=1,constr_homology)
write (iout,* )"min_odl",min_odl
#endif
write (iout,*) "distancek",(distancek(k),k=1,constr_homology)
write (iout,* )"min_odl",min_odl
#endif
+#ifdef OLDRESTR
odleg2=0.0d0
odleg2=0.0d0
+#else
+ if (waga_dist.ge.0.0d0) then
+ odleg2=nexl
+ else
+ odleg2=0.0d0
+ endif
+#endif
do k=1,constr_homology
c Nie wiem po co to liczycie jeszcze raz!
c odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/
do k=1,constr_homology
c Nie wiem po co to liczycie jeszcze raz!
c odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/
@@
-7110,8
+7122,11
@@
c if (dih_diff(i,k).gt.3.14159) dih_diff(i,k)=
c & -(6.28318-dih_diff(i,k))
c if (dih_diff(i,k).lt.-3.14159) dih_diff(i,k)=
c & 6.28318+dih_diff(i,k)
c & -(6.28318-dih_diff(i,k))
c if (dih_diff(i,k).lt.-3.14159) dih_diff(i,k)=
c & 6.28318+dih_diff(i,k)
-
+#ifdef OLD_DIHED
kat3=-0.5d0*dih_diff(k)**2*sigma_dih(k,i) ! waga_angle rmvd from Gaussian argument
kat3=-0.5d0*dih_diff(k)**2*sigma_dih(k,i) ! waga_angle rmvd from Gaussian argument
+#else
+ kat3=(dcos(dih_diff(k))-1)*sigma_dih(k,i) ! waga_angle rmvd from Gaussian argument
+#endif
c kat3=-0.5d0*waga_angle*dih_diff(k)**2*sigma_dih(k,i)
gdih(k)=dexp(kat3)
kat2=kat2+gdih(k)
c kat3=-0.5d0*waga_angle*dih_diff(k)**2*sigma_dih(k,i)
gdih(k)=dexp(kat3)
kat2=kat2+gdih(k)
@@
-7138,7
+7153,11
@@
c ----------------------------------------------------------------------
sum_gdih=kat2
sum_sgdih=0.0d0
do k=1,constr_homology
sum_gdih=kat2
sum_sgdih=0.0d0
do k=1,constr_homology
+#ifdef OLD_DIHED
sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i) ! waga_angle rmvd
sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i) ! waga_angle rmvd
+#else
+ sgdih=-gdih(k)*dsin(dih_diff(k))*sigma_dih(k,i) ! waga_angle rmvd
+#endif
c sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)*waga_angle
sum_sgdih=sum_sgdih+sgdih
enddo
c sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)*waga_angle
sum_sgdih=sum_sgdih+sgdih
enddo
@@
-7220,7
+7239,7
@@
c
utheta_i=-0.5d0*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta rmvd from Gaussian argument
c utheta_i=-0.5d0*waga_theta*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta?
gtheta(k)=dexp(utheta_i) ! + min_utheta_i?
utheta_i=-0.5d0*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta rmvd from Gaussian argument
c utheta_i=-0.5d0*waga_theta*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta?
gtheta(k)=dexp(utheta_i) ! + min_utheta_i?
- gutheta_i=gutheta_i+dexp(utheta_i) ! Sum of Gaussians (pk)
+ gutheta_i=gutheta_i+gtheta(k) ! Sum of Gaussians (pk)
c Gradient for single Gaussian restraint in subr Econstr_back
c dutheta(j-2)=dutheta(j-2)+wfrag_back(1,i,iset)*dtheta_i/(ii-1)
c
c Gradient for single Gaussian restraint in subr Econstr_back
c dutheta(j-2)=dutheta(j-2)+wfrag_back(1,i,iset)*dtheta_i/(ii-1)
c
@@
-7292,7
+7311,9
@@
c
c usc_diff(i)=-0.5d0*waga_d*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i) ! waga_d?
c uscdiffk(k)=usc_diff(i)
guscdiff2(k)=dexp(usc_diff_i) ! without min_scdiff
c usc_diff(i)=-0.5d0*waga_d*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i) ! waga_d?
c uscdiffk(k)=usc_diff(i)
guscdiff2(k)=dexp(usc_diff_i) ! without min_scdiff
- guscdiff(i)=guscdiff(i)+dexp(usc_diff_i) !Sum of Gaussians (pk)
+c write(iout,*) "i",i," k",k," sigma_d",sigma_d(k,i),
+c & " guscdiff2",guscdiff2(k)
+ guscdiff(i)=guscdiff(i)+guscdiff2(k) !Sum of Gaussians (pk)
c write (iout,'(i5,6f10.5)') j,xxtab(j),yytab(j),zztab(j),
c & xxref(j),yyref(j),zzref(j)
enddo
c write (iout,'(i5,6f10.5)') j,xxtab(j),yytab(j),zztab(j),
c & xxref(j),yyref(j),zzref(j)
enddo