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REMD with HOMOL_NSET>1 and single weight for all homology restraints
[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
cb97c0a
..
15dfccd
100644
(file)
--- a/
source/unres/src_MD/energy_p_new_barrier.F
+++ b/
source/unres/src_MD/energy_p_new_barrier.F
@@
-6073,11
+6073,8
@@
c write(iout,*) "constr_homology=",constr_homology
c write(iout,*) i, j, k, "TEST K"
enddo
c write(iout,*) i, j, k, "TEST K"
enddo
- if (homol_nset.gt.1)then
- grad_odl3=waga_dist1(iset)*sum_sgodl/(sum_godl*dij)
- else
- grad_odl3=waga_dist*sum_sgodl/(sum_godl*dij)
- endif
+ grad_odl3=waga_homology(iset)*waga_dist
+ & *sum_sgodl/(sum_godl*dij)
c grad_odl3=sum_sgodl/(sum_godl*dij)
c grad_odl3=sum_sgodl/(sum_godl*dij)
@@
-6175,11
+6172,7
@@
c sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)*waga_angle
sum_sgdih=sum_sgdih+sgdih
enddo
c grad_dih3=sum_sgdih/sum_gdih
sum_sgdih=sum_sgdih+sgdih
enddo
c grad_dih3=sum_sgdih/sum_gdih
- if (homol_nset.gt.1)then
- grad_dih3=waga_angle1(iset)*sum_sgdih/sum_gdih
- else
- grad_dih3=waga_angle*sum_sgdih/sum_gdih
- endif
+ grad_dih3=waga_homology(iset)*waga_angle*sum_sgdih/sum_gdih
c write(iout,*)i,k,gdih,sgdih,beta(i+1,i+2,i+3,i+4),grad_dih3
ccc write(iout,747) "GRAD_KAT_1", i, nphi, icg, grad_dih3,
c write(iout,*)i,k,gdih,sgdih,beta(i+1,i+2,i+3,i+4),grad_dih3
ccc write(iout,747) "GRAD_KAT_1", i, nphi, icg, grad_dih3,
@@
-6277,6
+6270,7
@@
c grad_theta3=sum_sgtheta/sum_gtheta
c
c Final value of gradient using same var as in Econstr_back
dutheta(i-2)=sum_sgtheta/sum_gtheta*waga_theta
c
c Final value of gradient using same var as in Econstr_back
dutheta(i-2)=sum_sgtheta/sum_gtheta*waga_theta
+ & *waga_homology(iset)
c dutheta(i)=sum_sgtheta/sum_gtheta
c
c Uconst_back=Uconst_back+waga_theta*utheta(i) ! waga_theta added as weight
c dutheta(i)=sum_sgtheta/sum_gtheta
c
c Uconst_back=Uconst_back+waga_theta*utheta(i) ! waga_theta added as weight
@@
-6365,7
+6359,7
@@
c sum_sguscdiff=sum_sguscdiff+sum_guscdiff
c
c
c New implementation
c
c
c New implementation
- sum_guscdiff = waga_d*sum_guscdiff
+ sum_guscdiff = waga_homology(iset)*waga_d*sum_guscdiff
do jik=1,3
duscdiff(jik,i-1)=duscdiff(jik,i-1)+
& sum_guscdiff*(dXX_C1tab(jik,i)*dxx+
do jik=1,3
duscdiff(jik,i-1)=duscdiff(jik,i-1)+
& sum_guscdiff*(dXX_C1tab(jik,i)*dxx+
@@
-6453,14
+6447,8
@@
c
c Addition of energy of theta angle and SC local geom over constr_homologs ref strs
c
c ehomology_constr=odleg+kat
c Addition of energy of theta angle and SC local geom over constr_homologs ref strs
c
c ehomology_constr=odleg+kat
- if (homol_nset.gt.1)then
- ehomology_constr=waga_dist1(iset)*odleg+waga_angle1(iset)*kat
- & +waga_theta*Eval
- & +waga_d*Erot
- else
- ehomology_constr=waga_dist*odleg+waga_angle*kat+waga_theta*Eval
- & +waga_d*Erot
- endif
+ ehomology_constr=(waga_dist*odleg+waga_angle*kat+waga_theta*Eval
+ & +waga_d*Erot)*waga_homology(iset)
c write (iout,*) "odleg",odleg," kat",kat," Uconst_back",Uconst_back
c write (iout,*) "ehomology_constr",ehomology_constr
c ehomology_constr=odleg+kat+Uconst_back
c write (iout,*) "odleg",odleg," kat",kat," Uconst_back",Uconst_back
c write (iout,*) "ehomology_constr",ehomology_constr
c ehomology_constr=odleg+kat+Uconst_back