From: Adam Sieradzan Date: Tue, 29 Sep 2015 17:54:56 +0000 (+0200) Subject: Merge branch 'lipid' into AFM X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=25618f9f83673a7063414fe1e17415d138f58da8 Merge branch 'lipid' into AFM Conflicts: source/wham/src-M/DIMENSIONS.ZSCOPT source/wham/src-M/energy_p_new.F source/wham/src-M/initialize_p.F source/wham/src-M/parmread.F --- 25618f9f83673a7063414fe1e17415d138f58da8 diff --cc source/wham/src-M/energy_p_new.F index a7b0798,b8e07c5..cba6b5e --- a/source/wham/src-M/energy_p_new.F +++ b/source/wham/src-M/energy_p_new.F @@@ -115,7 -119,7 +120,8 @@@ c write (iout,*) "ft(6)",fact(6), & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4 & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6 & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d - & +wbond*estr+wsccor*fact(1)*esccor+wliptran*eliptran + & +wbond*estr+wsccor*fact(1)*esccor+ethetacnstr ++ & +wliptran*eliptran #else etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2 & +welec*fact(1)*(ees+evdw1) @@@ -124,7 -128,7 +130,8 @@@ & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4 & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6 & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d - & +wbond*estr+wsccor*fact(1)*esccor+wliptran*eliptran + & +wbond*estr+wsccor*fact(1)*esccor+ethetacnstr ++ & +wliptran*eliptran #endif energia(0)=etot energia(1)=evdw @@@ -158,7 -162,8 +165,8 @@@ energia(19)=esccor energia(20)=edihcnstr energia(21)=evdw_t + energia(24)=ethetacnstr + energia(22)=eliptran - c detecting NaNQ #ifdef ISNAN #ifdef AIX @@@ -275,7 -281,7 +287,8 @@@ C-------------------------------------- esccor=energia(19) edihcnstr=energia(20) estr=energia(18) + ethetacnstr=energia(24) + eliptran=energia(22) #ifdef SPLITELE write (iout,10) evdw,wsc,evdw2,wscp,ees,welec*fact(1),evdw1, & wvdwpp, @@@ -284,7 -290,7 +297,8 @@@ & 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,etot - & esccor,wsccor*fact(1),edihcnstr,ebr*nss,eliptran,wliptran,etot ++ & esccor,wsccor*fact(1),edihcnstr,ethetacnstr,ebr*nss, ++ & eliptran,wliptran,etot 10 format (/'Virtual-chain energies:'// & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/ & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/ @@@ -306,8 -312,8 +320,9 @@@ & '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)'/ + & 'ELT=',1pE16.6, ' WEIGHT=',1pD16.6,' (Lipid transfer energy)'/ & 'ETOT= ',1pE16.6,' (total)') #else write (iout,10) evdw,wsc,evdw2,wscp,ees,welec*fact(1),estr,wbond, @@@ -316,7 -322,7 +331,7 @@@ & 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*fact(1),wsccor, - & edihcnstr,ethetacnstr,ebr*nss,etot - & edihcnstr,ebr*nss,eliptran,wliptran,etot ++ & edihcnstr,ethetacnstr,ebr*nss,eliptran,wliptran,etot 10 format (/'Virtual-chain energies:'// & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/ & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/ @@@ -337,8 -343,8 +352,9 @@@ & '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)'/ + & 'ELT=',1pE16.6, ' WEIGHT=',1pD16.6,' (Lipid transfer energy)'/ & 'ETOT= ',1pE16.6,' (total)') #endif return @@@ -407,15 -410,12 +423,15 @@@ C Change 12/1/95 to calculate four-bod c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj eps0ij=eps(itypi,itypj) fac=rrij**expon2 - e1=fac*fac*aa(itypi,itypj) - e2=fac*bb(itypi,itypj) + e1=fac*fac*aa + e2=fac*bb evdwij=e1+e2 ij=icant(itypi,itypj) +c ROZNICA z cluster eneps_temp(1,ij)=eneps_temp(1,ij)+e1/dabs(eps0ij) eneps_temp(2,ij)=eneps_temp(2,ij)+e2/eps0ij +c + cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0) cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj) cd write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)') diff --cc source/wham/src-M/parmread.F index 0d61fee,914c090..0cf2755 --- a/source/wham/src-M/parmread.F +++ b/source/wham/src-M/parmread.F @@@ -140,8 -78,7 +140,9 @@@ wvdwpp=ww(16) wbond=ww(18) wsccor=ww(19) + whpb=ww(15) + wstrain=ww(15) + wliptran=ww(22) endif call card_concat(controlcard,.false.)