call ebend(ebe,ethetacnstr)
else
ebe=0
+ ethetacnstr=0
endif
c print *,"Processor",myrank," computed UB"
C
energia(17)=estr
energia(20)=Uconst+Uconst_back
energia(21)=esccor
-C energia(22)=
+C energia(22)=eliptrans (the energy for lipid transfere implemented in lipid branch)
+C energia(23)= ... (energy for AFM, steered molecular dynamics)
+ energia(24)=ethetacnstr
c Here are the energies showed per procesor if the are more processors
c per molecule then we sum it up in sum_energy subroutine
c print *," Processor",myrank," calls SUM_ENERGY"
estr=energia(17)
Uconst=energia(20)
esccor=energia(21)
+ ethetacnstr=energia(24)
+
#ifdef SPLITELE
etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
& +wang*ebe+wtor*etors+wscloc*escloc
& +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
& +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
& +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
- & +wbond*estr+Uconst+wsccor*esccor
+ & +wbond*estr+Uconst+wsccor*esccor+ethetacnstr
#else
etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
& +wang*ebe+wtor*etors+wscloc*escloc
& +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
& +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
& +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
- & +wbond*estr+Uconst+wsccor*esccor
+ & +wbond*estr+Uconst+wsccor*esccor+ethetacnstr
#endif
energia(0)=etot
c detecting NaNQ
estr=energia(17)
Uconst=energia(20)
esccor=energia(21)
+ ethetacnstr=energia(24)
#ifdef SPLITELE
write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp,
& estr,wbond,ebe,wang,
end
#ifdef CRYST_THETA
C--------------------------------------------------------------------------
- subroutine ebend(etheta)
+ subroutine ebend(etheta,ethetacnstr)
C
C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
C angles gamma and its derivatives in consecutive thetas and gammas.
include 'COMMON.NAMES'
include 'COMMON.FFIELD'
include 'COMMON.CONTROL'
+ include 'COMMON.TORCNSTR'
common /calcthet/ term1,term2,termm,diffak,ratak,
& ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
& delthe0,sig0inv,sigtc,sigsqtc,delthec,it
& E_theta,E_tc)
endif
etheta=etheta+ethetai
+ if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
+ & 'ebend',i,ethetai
+ if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
+ if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
+ gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)
+ enddo
+ ethetacnstr=0.0d0
+C print *,ithetaconstr_start,ithetaconstr_end,"TU"
do i=ithetaconstr_start,ithetaconstr_end
itheta=itheta_constr(i)
- thetiii=theta(itori)
+ thetiii=theta(itheta)
difi=pinorm(thetiii-theta_constr0(i))
if (difi.gt.theta_drange(i)) then
difi=difi-theta_drange(i)
- ethetcnstr=ethetcnstr+0.25d0*for_thet_constr(i)*difi**4
+ ethetacnstr=ethetcnstr+0.25d0*for_thet_constr(i)*difi**4
gloc(itheta+nphi-2,icg)=gloc(itheta+nphi-2,icg)
& +for_thet_constr(i)*difi**3
else if (difi.lt.-drange(i)) then
difi=difi+drange(i)
- ethetcnstr=ethetcnstr+0.25d0*for_thet_constr(i)*difi**4
+ ethetacnstr=ethetcnstr+0.25d0*for_thet_constr(i)*difi**4
gloc(itheta+nphi-2,icg)=gloc(itheta+nphi-2,icg)
& +for_thet_constr(i)*difi**3
else
& gloc(itheta+nphi-2,icg)
endif
enddo
- if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
- & 'ebend',i,ethetai
- if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
- if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
- gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)
- enddo
+
C Ufff.... We've done all this!!!
return
end
end
#else
C--------------------------------------------------------------------------
- subroutine ebend(etheta)
+ subroutine ebend(etheta,ethetacnstr)
C
C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
C angles gamma and its derivatives in consecutive thetas and gammas.
include 'COMMON.NAMES'
include 'COMMON.FFIELD'
include 'COMMON.CONTROL'
+ include 'COMMON.TORCNSTR'
double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
& cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
& sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
enddo
enddo
10 continue
-C now we have the theta_constrains
+c lprn1=.true.
+C print *,ethetai
+ if (lprn1)
+ & write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
+ & i,theta(i)*rad2deg,phii*rad2deg,
+ & phii1*rad2deg,ethetai
+c lprn1=.false.
+ etheta=etheta+ethetai
+ if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
+ if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
+ gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)+wang*dethetai
+ enddo
+C now constrains
+ ethetacnstr=0.0d0
+C print *,ithetaconstr_start,ithetaconstr_end,"TU"
do i=ithetaconstr_start,ithetaconstr_end
itheta=itheta_constr(i)
- thetiii=theta(itori)
+ thetiii=theta(itheta)
difi=pinorm(thetiii-theta_constr0(i))
if (difi.gt.theta_drange(i)) then
difi=difi-theta_drange(i)
- ethetcnstr=ethetcnstr+0.25d0*for_thet_constr(i)*difi**4
+ ethetacnstr=ethetacnstr+0.25d0*for_thet_constr(i)*difi**4
gloc(itheta+nphi-2,icg)=gloc(itheta+nphi-2,icg)
& +for_thet_constr(i)*difi**3
else if (difi.lt.-drange(i)) then
difi=difi+drange(i)
- ethetcnstr=ethetcnstr+0.25d0*for_thet_constr(i)*difi**4
+ ethetacnstr=ethetacnstr+0.25d0*for_thet_constr(i)*difi**4
gloc(itheta+nphi-2,icg)=gloc(itheta+nphi-2,icg)
& +for_thet_constr(i)*difi**3
else
endif
enddo
-c lprn1=.true.
-C print *,ethetai
- if (lprn1)
- & write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
- & i,theta(i)*rad2deg,phii*rad2deg,
- & phii1*rad2deg,ethetai
-c lprn1=.false.
- etheta=etheta+ethetai
- if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
- if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
- gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)+wang*dethetai
- enddo
return
end
#endif
projects / unres.git / blobdiff