X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fwham_calc.F90;h=e2bb757787080eb1ca066afcc997338bf75279f6;hb=603baff0aabf21ffced01092a8e60ebce34f1adc;hp=d1ed2f7b8b5f02df0019c64b7bce9643a9f0f37a;hpb=db2040af09e73f3fc871158afe11ee242ec6cfb1;p=unres4.git diff --git a/source/wham/wham_calc.F90 b/source/wham/wham_calc.F90 index d1ed2f7..e2bb757 100644 --- a/source/wham/wham_calc.F90 +++ b/source/wham/wham_calc.F90 @@ -103,7 +103,10 @@ real(kind=8) :: etot,evdw,evdw_t,evdw2,ees,evdw1,ebe,etors,& escloc,ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3,& eello_turn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor, & - ecationcation,ecation_prot + ecationcation,ecation_prot, evdwpp,eespp ,evdwpsb,eelpsb, & + evdwsb, eelsb, estr_nucl,ebe_nucl,esbloc,etors_nucl,etors_d_nucl,& + ecorr_nucl, ecorr3_nucl,epeppho, escpho, epepbase,escbase + integer :: ind_point(maxpoint),upindE,indE character(len=16) :: plik @@ -345,6 +348,24 @@ edihcnstr=enetb(19,i,iparm) ecationcation=enetb(41,i,iparm) ecation_prot=enetb(42,i,iparm) + evdwpp = enetb(26,i,iparm) + eespp = enetb(27,i,iparm) + evdwpsb = enetb(28,i,iparm) + eelpsb = enetb(29,i,iparm) + evdwsb = enetb(30,i,iparm) + eelsb = enetb(31,i,iparm) + estr_nucl = enetb(32,i,iparm) + ebe_nucl = enetb(33,i,iparm) + esbloc = enetb(34,i,iparm) + etors_nucl = enetb(35,i,iparm) + etors_d_nucl = enetb(36,i,iparm) + ecorr_nucl = enetb(37,i,iparm) + ecorr3_nucl = enetb(38,i,iparm) + epeppho= enetb(49,i,iparm) + escpho= enetb(48,i,iparm) + epepbase= enetb(47,i,iparm) + escbase= enetb(46,i,iparm) + #ifdef DEBUG write (iout,'(3i5,6f5.2,15f12.3)') i,ib,iparm,(ft(l),l=1,6),& evdw+evdw_t,evdw2,ees,evdw1,ecorr,eel_loc,estr,ebe,escloc,& @@ -382,7 +403,15 @@ +wturn3*eello_turn3 & +wturn6*eello_turn6+wel_loc*eel_loc & +edihcnstr+wtor_d*etors_d+wsccor*esccor & - +wbond*estr+wcatprot*ecation_prot+wcatcat*ecationcation + +wbond*estr+wcatprot*ecation_prot+wcatcat*ecationcation& + +wbond_nucl*estr_nucl+wang_nucl*ebe_nucl& + +wvdwpp_nucl*evdwpp+welpp*eespp+wvdwpsb*evdwpsb+welpsb*eelpsb& + +wvdwsb*evdwsb+welsb*eelsb+wsbloc*esbloc+wtor_nucl*etors_nucl& + +wtor_d_nucl*etors_d_nucl+wcorr_nucl*ecorr_nucl+wcorr3_nucl*ecorr3_nucl& + +wscbase*escbase& + +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho + + #else etot=wsc*evdw+wscp*evdw2 & +welec*(ees+evdw1) & @@ -392,7 +421,15 @@ +wturn3*eello_turn3 & +wturn6*eello_turn6+wel_loc*eel_loc+edihcnstr & +wtor_d*etors_d+wsccor*esccor & - +wbond*estr+wcatprot*ecation_prot+wcatcat*ecationcation + +wbond*estr+wcatprot*ecation_prot+wcatcat*ecationcation& + +wbond_nucl*estr_nucl+wang_nucl*ebe_nucl& + +wvdwpp_nucl*evdwpp+welpp*eespp+wvdwpsb*evdwpsb+welpsb*eelpsb& + +wvdwsb*evdwsb+welsb*eelsb+wsbloc*esbloc+wtor_nucl*etors_nucl& + +wtor_d_nucl*etors_d_nucl+wcorr_nucl*ecorr_nucl+wcorr3_nucl*ecorr3_nucl& + +wscbase*escbase& + +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho + + #endif #ifdef DEBUG @@ -757,6 +794,24 @@ edihcnstr=0.0d0 ecationcation=enetb(41,t,iparm) ecation_prot=enetb(42,t,iparm) + evdwpp = enetb(26,t,iparm) + eespp = enetb(27,t,iparm) + evdwpsb = enetb(28,t,iparm) + eelpsb = enetb(29,t,iparm) + evdwsb = enetb(30,t,iparm) + eelsb = enetb(31,t,iparm) + estr_nucl = enetb(32,t,iparm) + ebe_nucl = enetb(33,t,iparm) + esbloc = enetb(34,t,iparm) + etors_nucl = enetb(35,t,iparm) + etors_d_nucl = enetb(36,t,iparm) + ecorr_nucl = enetb(37,t,iparm) + ecorr3_nucl = enetb(38,t,iparm) + epeppho= enetb(49,t,iparm) + escpho= enetb(48,t,iparm) + epepbase= enetb(47,t,iparm) + escbase= enetb(46,t,iparm) + do k=0,nGridT betaT=startGridT+k*delta_T @@ -848,20 +903,30 @@ +ft(2)*wturn3*eello_turn3 & +ft(5)*wturn6*eello_turn6+ft(2)*wel_loc*eel_loc & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor & - +wbond*estr+wcatprot*ecation_prot+wcatcat*ecationcation + +wbond*estr+wcatprot*ecation_prot+wcatcat*ecationcation & + +wbond_nucl*estr_nucl+wang_nucl*ebe_nucl& + +wvdwpp_nucl*evdwpp+welpp*eespp+wvdwpsb*evdwpsb+welpsb*eelpsb& + +wvdwsb*evdwsb+welsb*eelsb+wsbloc*esbloc+wtor_nucl*etors_nucl& + *ft(1)+wtor_d_nucl*ft(2)*etors_d_nucl+wcorr_nucl*ecorr_nucl & + +wcorr3_nucl*ecorr3_nucl& + +wscbase*escbase& + +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho + eprim=ftprim(6)*evdw_t+ftprim(1)*welec*ees & +ftprim(1)*wtor*etors+ & ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+ & ftprim(5)*wcorr6*ecorr6+ftprim(3)*wturn4*eello_turn4+ & ftprim(2)*wturn3*eello_turn3+ftprim(5)*wturn6*eello_turn6+ & ftprim(2)*wel_loc*eel_loc+ftprim(2)*wtor_d*etors_d+ & - ftprim(1)*wsccor*esccor + ftprim(1)*wsccor*esccor +ftprim(1)*wtor_nucl*etors_nucl& + +wtor_d_nucl*ftprim(2)*etors_d_nucl ebis=ftbis(1)*welec*ees+ftbis(1)*wtor*etors+ & ftbis(3)*wcorr*ecorr+ftbis(4)*wcorr5*ecorr5+ & ftbis(5)*wcorr6*ecorr6+ftbis(3)*wturn4*eello_turn4+ & ftbis(2)*wturn3*eello_turn3+ftbis(5)*wturn6*eello_turn6+ & ftbis(2)*wel_loc*eel_loc+ftbis(2)*wtor_d*etors_d+ & - ftbis(1)*wsccor*esccor + ftbis(1)*wsccor*esccor+ftbis(1)*wtor_nucl*etors_nucl& + +wtor_d_nucl*ftbis(2)*etors_d_nucl #else etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2 & +ft(1)*welec*(ees+evdw1) & @@ -871,20 +936,31 @@ +ft(2)*wturn3*eello_turn3 & +ft(5)*wturn6*eello_turn6+ft(2)*wel_loc*eel_loc+edihcnstr & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor & - +wbond*estr+wcatprot*ecation_prot+wcatcat*ecationcation + +wbond*estr+wcatprot*ecation_prot+wcatcat*ecationcation& + +wbond_nucl*estr_nucl+wang_nucl*ebe_nucl& + +wvdwpp_nucl*evdwpp+welpp*eespp+wvdwpsb*evdwpsb+welpsb*eelpsb& + +wvdwsb*evdwsb+welsb*eelsb+wsbloc*esbloc+wtor_nucl*etors_nucl& + *ft(1)+wtor_d_nucl*ft(2)*etors_d_nucl+wcorr_nucl*ecorr_nucl & + +wcorr3_nucl*ecorr3_nucl& + +wscbase*escbase& + +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho + eprim=ftprim(6)*evdw_t+ftprim(1)*welec*(ees+evdw1) & +ftprim(1)*wtor*etors+ & ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+ & ftprim(5)*wcorr6*ecorr6+ftprim(3)*wturn4*eello_turn4+ & ftprim(2)*wturn3*eello_turn3+ftprim(5)*wturn6*eello_turn6+ & ftprim(2)*wel_loc*eel_loc+ftprim(2)*wtor_d*etors_d+ & - ftprim(1)*wsccor*esccor + ftprim(1)*wsccor*esccor+ftprim(1)*wtor_nucl*etors_nucl& + +wtor_d_nucl*ftprim(2)*etors_d_nucl ebis=ftbis(1)*welec*(ees+evdw1)+ftbis(1)*wtor*etors+ & ftbis(3)*wcorr*ecorr+ftbis(4)*wcorr5*ecorr5+ & ftbis(5)*wcorr6*ecorr6+ftbis(3)*wturn4*eello_turn4+ & ftbis(2)*wturn3*eello_turn3+ftbis(5)*wturn6*eello_turn6+ & ftbis(2)*wel_loc*eel_loc+ftbis(2)*wtor_d*etors_d+ & - ftprim(1)*wsccor*esccor + ftprim(1)*wsccor*esccor+ftbis(1)*wtor_nucl*etors_nucl& + +wtor_d_nucl*ftbis(2)*etors_d_nucl + #endif weight=dexp(-betaT*(etot-potEmin)+entfac(t)) #ifdef DEBUG