X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M-SAXS-homology%2Fenergy_p_new_barrier.F;h=cd35d35f3f365d6574ee8be0cc6389ce0d9352f8;hb=34d3ad3987785642be58fb2f26557d3314215577;hp=85a9d924c71bb46ec649472a11368f86e433cf4f;hpb=f690e8b70bab14132839afebf080d4a28363b226;p=unres.git 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 --- 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)'/