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[unres.git] / source / unres / src_MD-M-SAXS-homology / energy_p_new_barrier.F
diff --git a/source/unres/src_MD-M-SAXS-homology/energy_p_new_barrier.F b/source/unres/src_MD-M-SAXS-homology/energy_p_new_barrier.F
index 85a9d92..cd35d35 100644 (file)
--- a/source/unres/src_MD-M-SAXS-homology/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M-SAXS-homology/energy_p_new_barrier.F
@@ -58,6 +58,10 @@ C FG slaves as WEIGHTS array.
           weights_(21)=wsccor
           weights_(22)=wtube
           weights_(26)=wsaxs
+          weights_(28)=wdfa_dist
+          weights_(29)=wdfa_tor
+          weights_(30)=wdfa_nei
+          weights_(31)=wdfa_beta
 C FG Master broadcasts the WEIGHTS_ array
           call MPI_Bcast(weights_(1),n_ene,
      &        MPI_DOUBLE_PRECISION,king,FG_COMM,IERROR)
@@ -86,6 +90,10 @@ C FG slaves receive the WEIGHTS array
           wsccor=weights(21)
           wtube=weights(22)
           wsaxs=weights(26)
+          wdfa_dist=weights_(28)
+          wdfa_tor=weights_(29)
+          wdfa_nei=weights_(30)
+          wdfa_beta=weights_(31)
         endif
         time_Bcast=time_Bcast+MPI_Wtime()-time00
         time_Bcastw=time_Bcastw+MPI_Wtime()-time00
@@ -1273,33 +1281,33 @@ C     Bartek
      &  edfabet,wdfa_beta,
      &  etot
    10 format (/'Virtual-chain energies:'//
-     & 'EVDW=  ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
-     & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
-     & 'EES=   ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
-     & 'EVDWPP=',1pE16.6,' WEIGHT=',1pD16.6,' (p-p VDW)'/
-     & 'ESTR=  ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
-     & 'EBE=   ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
-     & 'ESC=   ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
-     & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
-     & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
-     & 'EHBP=  ',1pE16.6,' WEIGHT=',1pD16.6,
+     & 'EVDW=  ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-SC)'/
+     & 'EVDW2= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-p)'/
+     & 'EES=   ',1pE16.6,' WEIGHT=',1pE16.6,' (p-p)'/
+     & 'EVDWPP=',1pE16.6,' WEIGHT=',1pE16.6,' (p-p VDW)'/
+     & 'ESTR=  ',1pE16.6,' WEIGHT=',1pE16.6,' (stretching)'/
+     & 'EBE=   ',1pE16.6,' WEIGHT=',1pE16.6,' (bending)'/
+     & 'ESC=   ',1pE16.6,' WEIGHT=',1pE16.6,' (SC local)'/
+     & 'ETORS= ',1pE16.6,' WEIGHT=',1pE16.6,' (torsional)'/
+     & 'ETORSD=',1pE16.6,' WEIGHT=',1pE16.6,' (double torsional)'/
+     & 'EHBP=  ',1pE16.6,' WEIGHT=',1pE16.6,
      & ' (SS bridges & dist. cnstr.)'/
-     & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
-     & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
-     & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
-     & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
-     & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
-     & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
-     & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
-     & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
+     & 'ECORR4=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+     & 'ECORR5=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+     & 'ECORR6=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+     & 'EELLO= ',1pE16.6,' WEIGHT=',1pE16.6,' (electrostatic-local)'/
+     & 'ETURN3=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 3rd order)'/
+     & 'ETURN4=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 4th order)'/
+     & 'ETURN6=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 6th order)'/
+     & 'ESCCOR=',1pE16.6,' WEIGHT=',1pE16.6,' (backbone-rotamer corr)'/
      & 'EDIHC= ',1pE16.6,' (virtual-bond dihedral angle restraints)'/
      & 'ETHETC=',1pE16.6,' (virtual-bond angle restraints)'/
      & 'ESS=   ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
-     & 'UCONST=',1pE16.6,' WEIGHT=',1pD16.6' (umbrella restraints)'/ 
-     & 'ELT=   ',1pE16.6,' WEIGHT=',1pD16.6,' (Lipid transfer)'/
+     & 'UCONST=',1pE16.6,' WEIGHT=',1pE16.6' (umbrella restraints)'/ 
+     & 'ELT=   ',1pE16.6,' WEIGHT=',1pE16.6,' (Lipid transfer)'/
      & 'EAFM=  ',1pE16.6,' (atomic-force microscopy)'/
-     & 'ETUBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (tube confinment)'/
-     & 'E_SAXS=',1pE16.6,' WEIGHT=',1pD16.6,' (SAXS restraints)'/
+     & 'ETUBE= ',1pE16.6,' WEIGHT=',1pE16.6,' (tube confinment)'/
+     & 'E_SAXS=',1pE16.6,' WEIGHT=',1pE16.6,' (SAXS restraints)'/
      & 'H_CONS=',1pE16.6,' (Homology model constraints energy)'/
      & 'EDFAD= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA distance energy)'/
      & 'EDFAT= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA torsion energy)'/
@@ -1320,32 +1328,32 @@ C     Bartek
      &  edfabet,wdfa_beta,
      &  etot
    10 format (/'Virtual-chain energies:'//
-     & 'EVDW=  ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
-     & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
-     & 'EES=   ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
-     & 'ESTR=  ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
-     & 'EBE=   ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
-     & 'ESC=   ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
-     & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
-     & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
-     & 'EHBP=  ',1pE16.6,' WEIGHT=',1pD16.6,
+     & 'EVDW=  ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-SC)'/
+     & 'EVDW2= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-p)'/
+     & 'EES=   ',1pE16.6,' WEIGHT=',1pE16.6,' (p-p)'/
+     & 'ESTR=  ',1pE16.6,' WEIGHT=',1pE16.6,' (stretching)'/
+     & 'EBE=   ',1pE16.6,' WEIGHT=',1pE16.6,' (bending)'/
+     & 'ESC=   ',1pE16.6,' WEIGHT=',1pE16.6,' (SC local)'/
+     & 'ETORS= ',1pE16.6,' WEIGHT=',1pE16.6,' (torsional)'/
+     & 'ETORSD=',1pE16.6,' WEIGHT=',1pE16.6,' (double torsional)'/
+     & 'EHBP=  ',1pE16.6,' WEIGHT=',1pE16.6,
      & ' (SS bridges & dist. restr.)'/
-     & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
-     & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
-     & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
-     & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
-     & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
-     & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
-     & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
-     & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
+     & 'ECORR4=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+     & 'ECORR5=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+     & 'ECORR6=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+     & 'EELLO= ',1pE16.6,' WEIGHT=',1pE16.6,' (electrostatic-local)'/
+     & 'ETURN3=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 3rd order)'/
+     & 'ETURN4=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 4th order)'/
+     & 'ETURN6=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 6th order)'/
+     & 'ESCCOR=',1pE16.6,' WEIGHT=',1pE16.6,' (backbone-rotamer corr)'/
      & 'EDIHC= ',1pE16.6,' (virtual-bond dihedral angle restraints)'/
      & 'ETHETC=',1pE16.6,' (virtual-bond angle restraints)'/
      & 'ESS=   ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
-     & 'UCONST=',1pE16.6,' WEIGHT=',1pD16.6' (umbrella restraints)'/ 
-     & 'ELT=   ',1pE16.6,' WEIGHT=',1pD16.6,' (Lipid transfer)'/
+     & 'UCONST=',1pE16.6,' WEIGHT=',1pE16.6' (umbrella restraints)'/ 
+     & 'ELT=   ',1pE16.6,' WEIGHT=',1pE16.6,' (Lipid transfer)'/
      & 'EAFM=  ',1pE16.6,' (atomic-force microscopy)'/
-     & 'ETUBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (tube confinment)'/
-     & 'E_SAXS=',1pE16.6,' WEIGHT=',1pD16.6,' (SAXS restraints)'/
+     & 'ETUBE= ',1pE16.6,' WEIGHT=',1pE16.6,' (tube confinment)'/
+     & 'E_SAXS=',1pE16.6,' WEIGHT=',1pE16.6,' (SAXS restraints)'/
      & 'H_CONS=',1pE16.6,' (Homology model constraints energy)'/
      & 'EDFAD= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA distance energy)'/
      & 'EDFAT= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA torsion energy)'/
UNRESPACK 3.x