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restoring read2sigma code after wrong merge
[unres.git]
/
source
/
wham
/
src
/
energy_p_new.F
diff --git
a/source/wham/src/energy_p_new.F
b/source/wham/src/energy_p_new.F
index
3ca5082
..
5041712
100644
(file)
--- a/
source/wham/src/energy_p_new.F
+++ b/
source/wham/src/energy_p_new.F
@@
-133,7
+133,7
@@
c write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t
& +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
& +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
& +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
& +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
& +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
& +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
- & +wbond*estr+wsccor*fact(1)*esccor+ehomology_constr
+ & +wbond*estr+wsccor*fact(1)*esccor!+ehomology_constr
& +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
& +wdfa_beta*edfabet
#else
& +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
& +wdfa_beta*edfabet
#else
@@
-144,7
+144,7
@@
c write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t
& +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
& +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
& +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
& +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
& +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
& +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
- & +wbond*estr+wsccor*fact(1)*esccor+ehomology_constr
+ & +wbond*estr+wsccor*fact(1)*esccor!+ehomology_constr
& +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
& +wdfa_beta*edfabet
#endif
& +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
& +wdfa_beta*edfabet
#endif
@@
-3706,15
+3706,19
@@
c
c
c For Gaussian-type Urestr
c
c
c For Gaussian-type Urestr
c
- ehomology_constr=(waga_dist*odleg+waga_angle*kat+
- & waga_theta*Eval+waga_d*Erot)*waga_homology(iset)
+c ehomology_constr=(waga_dist*odleg+waga_angle*kat+
+c & waga_theta*Eval+waga_d*Erot)*waga_homology(iset)
+ ehomology_constr=waga_dist*odleg+waga_angle*kat+
+ & waga_theta*Eval+waga_d*Erot
c write (iout,*) "ehomology_constr=",ehomology_constr
else
c
c For Lorentzian-type Urestr
c
c write (iout,*) "ehomology_constr=",ehomology_constr
else
c
c For Lorentzian-type Urestr
c
- ehomology_constr=(-waga_dist*odleg+waga_angle*kat+
- & waga_theta*Eval+waga_d*Erot)*waga_homology(iset)
+c ehomology_constr=(-waga_dist*odleg+waga_angle*kat+
+c & waga_theta*Eval+waga_d*Erot)*waga_homology(iset)
+ ehomology_constr=-waga_dist*odleg+waga_angle*kat+
+ & waga_theta*Eval+waga_d*Erot
c write (iout,*) "ehomology_constr=",ehomology_constr
endif
#ifdef DEBUG
c write (iout,*) "ehomology_constr=",ehomology_constr
endif
#ifdef DEBUG
@@
-5251,6
+5255,11
@@
c 3 = SC...Ca...Ca...SCi
cosphi=dcos(j*tauangle(intertyp,i))
sinphi=dsin(j*tauangle(intertyp,i))
esccor=esccor+v1ij*cosphi+v2ij*sinphi
cosphi=dcos(j*tauangle(intertyp,i))
sinphi=dsin(j*tauangle(intertyp,i))
esccor=esccor+v1ij*cosphi+v2ij*sinphi
+#define DEBUG
+#ifdef DEBUG
+ esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi
+#endif
+#undef DEBUG
gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
@@
-5263,6
+5272,9
@@
c &gloc_sc(intertyp,i-3,icg)
& ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
enddo !intertyp
& ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
enddo !intertyp
+#ifdef DEBUG
+ write (iout,*) "i",i,(tauangle(j,i),j=1,3),esccor_ii
+#endif
enddo
c do i=1,nres
c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc(i,icg)
enddo
c do i=1,nres
c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc(i,icg)