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[unres.git] / source / wham / src-M-SAXS-homology / energy_p_new.F
diff --git a/source/wham/src-M-SAXS-homology/energy_p_new.F b/source/wham/src-M-SAXS-homology/energy_p_new.F
index d00fa84..6abf7f0 100644 (file)
--- a/source/wham/src-M-SAXS-homology/energy_p_new.F
+++ b/source/wham/src-M-SAXS-homology/energy_p_new.F
@@ -504,45 +504,46 @@ C     Bartek
       edfanei = energia(30)
       edfabet = energia(31)
 #ifdef SPLITELE
-      write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp,
-     &  estr,wbond,ebe,wang,
-     &  escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
-     &  ecorr,wcorr,
-     &  ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
-     &  eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,edihcnstr,
+      write(iout,10) evdw,wsc,evdw2,wscp,ees,welec*fact(1),evdw1,wvdwpp,
+     &  estr,wbond,ebe,wang,escloc,wscloc,etors,wtor*fact(1),
+     &  etors_d,wtor_d*fact(2),ehpb,wstrain,ecorr,wcorr*fact(3),
+     &  ecorr5,wcorr5*fact(4),ecorr6,wcorr6*fact(5),eel_loc,
+     &  wel_loc*fact(2),eello_turn3,wturn3*fact(2),
+     &  eello_turn4,wturn4*fact(3),eello_turn6,wturn6*fact(5),
+     &  esccor,wsccor*fact(1),edihcnstr,
      &  ethetacnstr,ebr*nss,Uconst,wumb,eliptran,wliptran,Eafmforc,
      &  etube,wtube,esaxs,wsaxs,ehomology_constr,
      &  edfadis,wdfa_dist,edfator,wdfa_tor,edfanei,wdfa_nei,
      &  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)'/
@@ -551,44 +552,45 @@ C     Bartek
      & 'ETOT=  ',1pE16.6,' (total)')
 
 #else
-      write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,
-     &  estr,wbond,ebe,wang,
-     &  escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
-     &  ecorr,wcorr,
-     &  ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
-     &  eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,edihcnstr,
+      write (iout,10) evdw,wsc,evdw2,wscp,ees,welec*fact(1),
+     &  estr,wbond,ebe,wang,escloc,wscloc,etors,wtor*fact(1),
+     &  etors_d,wtor_d*fact(2),ehpb,wstrain,ecorr,wcorr*fact(3),
+     &  ecorr5,wcorr5*fact(4),ecorr6,wcorr6*fact(5),
+     &  eel_loc,wel_loc*fact(2),eello_turn3,wturn3*fact(2),
+     &  eello_turn4,wturn4*fact(3),eello_turn6,wturn6*fact(5),
+     &  esccor,wsccor*fact(1),edihcnstr,
      &  ethetacnstr,ebr*nss,Uconst,wumb,eliptran,wliptran,Eafmforc,
      &  etube,wtube,esaxs,wsaxs,ehomology_constr,
      &  edfadis,wdfa_dist,edfator,wdfa_tor,edfanei,wdfa_nei,
      &  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)'/
@@ -10302,6 +10304,7 @@ c----------------------------------------------------------------------------
       include 'COMMON.NAMES'
       include 'COMMON.FFIELD'
       include 'COMMON.LANGEVIN'
+      include 'COMMON.SAXS'
 c
       double precision Esaxs_constr
       integer i,iint,j,k,l
@@ -10555,6 +10558,7 @@ c----------------------------------------------------------------------------
       include 'COMMON.NAMES'
       include 'COMMON.FFIELD'
       include 'COMMON.LANGEVIN'
+      include 'COMMON.SAXS'
 c
       double precision Esaxs_constr
       integer i,iint,j,k,l
UNRESPACK 3.x