include 'DIMENSIONS'
include 'sizesclu.dat'
- external proc_proc
+c external proc_proc
#ifdef WINPGI
cMS$ATTRIBUTES C :: proc_proc
#endif
#ifdef WINPGI
idumm=proc_proc(etot,i)
#else
- call proc_proc(etot,i)
+c call proc_proc(etot,i)
#endif
if(i.eq.1)energia(0)=1.0d+99
#ifdef MPL
& +wsccor*fact(1)*gsccor_loc(i)
enddo
endif
-cd call enerprint(energia(0),fact)
+c call enerprint(energia(0),fact)
cd call intout
cd stop
return
include 'COMMON.SETUP'
include 'COMMON.NAMES'
- do i=1,19
+ do i=1,max_template
distancek(i)=9999999.9
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
dutheta(i-2)=sum_sgtheta/sum_gtheta*waga_theta
& waga_theta*Eval+waga_d*Erot)*waga_homology(iset)
c write (iout,*) "ehomology_constr=",ehomology_constr
endif
-c write (iout,*) "odleg",odleg," kat",kat," Eval",Eval," Erot",Erot
-c write (iout,*) "ehomology_constr",ehomology_constr
-c ehomology_constr=odleg+kat+Uconst_back
+#ifdef DEBUG
+ write (iout,*) "iset",iset," waga_homology",waga_homology(iset)
+ write (iout,*) "odleg",waga_dist,odleg," kat",waga_angle,kat,
+ & " Eval",waga_theta,Eval," Erot",waga_d,Erot
+ write (iout,*) "ehomology_constr",ehomology_constr
+#endif
return
748 format(a8,f12.3,a6,f12.3,a7,f12.3)
enddo
else
phii1=0.0d0
- ityp3=nthetyp+1
+ ityp3=ithetyp(itype(i))
do k=1,nsingle
cosph2(k)=0.0d0
sinph2(k)=0.0d0
cosphi=dcos(j*tauangle(intertyp,i))
sinphi=dsin(j*tauangle(intertyp,i))
esccor=esccor+v1ij*cosphi+v2ij*sinphi
+#ifdef DEBUG
+ esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi
+#endif
gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
& ,(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
return