first introduction of valence constrains - not working yet

[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 766d2d5..ec0aef9 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -190,7 +190,7 @@ C
 C Calculate the virtual-bond-angle energy.
 C
       if (wang.gt.0d0) then
-        call ebend(ebe)
+        call ebend(ebe,ethetacnstr)
       else
         ebe=0
       endif
@@ -301,6 +301,7 @@ C
       energia(17)=estr
       energia(20)=Uconst+Uconst_back
       energia(21)=esccor
+C      energia(22)=
 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"
@@ -977,7 +978,8 @@ C------------------------------------------------------------------------
      &  ecorr,wcorr,
      &  ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
      &  eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,
-     &  edihcnstr,ebr*nss,
+     &  edihcnstr,
+     &  ethetacnstr,ebr*nss,
      &  Uconst,etot
    10 format (/'Virtual-chain energies:'//
      & 'EVDW=  ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
@@ -1000,6 +1002,7 @@ C------------------------------------------------------------------------
      & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
      & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
      & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
+     & 'ETHETC= ',1pE16.6,' (valence angle constraints)'/
      & 'ESS=   ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
      & 'UCONST= ',1pE16.6,' (Constraint energy)'/ 
      & 'ETOT=  ',1pE16.6,' (total)')
@@ -1010,6 +1013,7 @@ C------------------------------------------------------------------------
      &  ecorr,wcorr,
      &  ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
      &  eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr,
+     &  ethetacnstr,
      &  ebr*nss,Uconst,etot
    10 format (/'Virtual-chain energies:'//
      & 'EVDW=  ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
@@ -1031,6 +1035,7 @@ C------------------------------------------------------------------------
      & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
      & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
      & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
+     & 'ETHETC= ',1pE16.6,' (valence angle constraints)'/
      & 'ESS=   ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
      & 'UCONST=',1pE16.6,' (Constraint energy)'/ 
      & 'ETOT=  ',1pE16.6,' (total)')
@@ -4520,6 +4525,31 @@ C Derivatives of the "mean" values in gamma1 and gamma2.
      &        E_theta,E_tc)
         endif
         etheta=etheta+ethetai
+      do i=ithetaconstr_start,ithetaconstr_end
+        itheta=itheta_constr(i)
+        thetiii=theta(itori)
+        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
+          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
+          gloc(itheta+nphi-2,icg)=gloc(itheta+nphi-2,icg)
+     &    +for_thet_constr(i)*difi**3
+        else
+          difi=0.0
+        endif
+       if (energy_dec) then
+        write (iout,'(a6,2i5,4f8.3,2e14.5)') "ethetc",
+     &    i,itheta,rad2deg*thetiii,
+     &    rad2deg*theta_constr0(i),  rad2deg*theta_drange(i),
+     &    rad2deg*difi,0.25d0*for_thet_constr(i)*difi**4,
+     &    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
@@ -4832,6 +4862,33 @@ C        print *,"tu",cosph1(k),sinph1(k),cosph2(k),sinph2(k)
           enddo
         enddo
 10      continue
+C now we have the theta_constrains
+      do i=ithetaconstr_start,ithetaconstr_end
+        itheta=itheta_constr(i)
+        thetiii=theta(itori)
+        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
+          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
+          gloc(itheta+nphi-2,icg)=gloc(itheta+nphi-2,icg)
+     &    +for_thet_constr(i)*difi**3
+        else
+          difi=0.0
+        endif
+       if (energy_dec) then
+        write (iout,'(a6,2i5,4f8.3,2e14.5)') "ethetc",
+     &    i,itheta,rad2deg*thetiii,
+     &    rad2deg*theta_constr0(i),  rad2deg*theta_drange(i),
+     &    rad2deg*difi,0.25d0*for_thet_constr(i)*difi**4,
+     &    gloc(itheta+nphi-2,icg)
+        endif
+      enddo
+
 c        lprn1=.true.
 C        print *,ethetai
         if (lprn1)