X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fenergy_p_new.F;fp=source%2Fwham%2Fsrc-M%2Fenergy_p_new.F;h=81df835380c9043d68e3370dacc837f0a4e9df8f;hb=1f0aa575ca64693f9abaeb4f25a781f24f609eb5;hp=6c943cc99396daa921b2d998324174e3d9a84585;hpb=7d64cc3ff0edffb6aa37e309e4375f58bd5875a2;p=unres.git diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F index 6c943cc..81df835 100644 --- a/source/wham/src-M/energy_p_new.F +++ b/source/wham/src-M/energy_p_new.F @@ -104,6 +104,18 @@ C call Eliptransfer(eliptran) endif + if (TUBElog.eq.1) then + print *,"just before call" + call calctube(Etube) + print *,"just after call",etube + elseif (TUBElog.eq.2) then + call calctube2(Etube) + elseif (TUBElog.eq.3) then + call calcnano(Etube) + else + Etube=0.0d0 + endif + C C 12/1/95 Multi-body terms C @@ -136,7 +148,7 @@ c write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t & +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+ethetacnstr - & +wliptran*eliptran + & +wliptran*eliptran+wtube*Etube else etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2+welec*fact(1)*ees & +wvdwpp*evdw1 @@ -146,7 +158,7 @@ c write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t & +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+ethetacnstr - & +wliptran*eliptran + & +wliptran*eliptran+wtube*Etube endif #else if (shield_mode.gt.0) then @@ -158,7 +170,7 @@ c write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t & +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+ethetacnstr - & +wliptran*eliptran + & +wliptran*eliptran+wtube*Etube else etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2 & +welec*fact(1)*(ees+evdw1) @@ -168,7 +180,7 @@ c write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t & +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+ethetacnstr - & +wliptran*eliptran + & +wliptran*eliptran+wtube*Etube endif #endif energia(0)=etot @@ -205,6 +217,7 @@ c write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t energia(21)=evdw_t energia(24)=ethetacnstr energia(22)=eliptran + energia(25)=Etube c detecting NaNQ #ifdef ISNAN #ifdef AIX @@ -260,6 +273,8 @@ C & +wturn4*gshieldc_loc_t4(j,i) & +wel_loc*gshieldc_ll(j,i) & +wel_loc*gshieldc_loc_ll(j,i) + & +wtube*gg_tube(j,i) + gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+ & wbond*gradbx(j,i)+ @@ -297,6 +312,8 @@ C & +wturn4*gshieldc_loc_t4(j,i) & +wel_loc*gshieldc_ll(j,i) & +wel_loc*gshieldc_loc_ll(j,i) + & +wtube*gg_tube(j,i) + gradx(j,i,icg)=fact(1)*wsc*gvdwx(j,i) & +fact(1)*wscp*gradx_scp(j,i)+ @@ -350,6 +367,8 @@ C & +wturn3*gshieldx_t3(j,i) & +wturn4*gshieldx_t4(j,i) & +wel_loc*gshieldx_ll(j,i) + & +wtube*gg_tube_sc(j,i) + else gradc(j,i,icg)=fact(1)*wsc*gvdwc(j,i)+ @@ -387,6 +406,8 @@ C & +wturn3*gshieldx_t3(j,i) & +wturn4*gshieldx_t4(j,i) & +wel_loc*gshieldx_ll(j,i) + & +wtube*gg_tube_sc(j,i) + endif enddo @@ -446,6 +467,7 @@ C------------------------------------------------------------------------ estr=energia(18) ethetacnstr=energia(24) eliptran=energia(22) + Etube=energia(25) #ifdef SPLITELE write (iout,10) evdw,wsc,evdw2,wscp,ees,welec*fact(1),evdw1, & wvdwpp, @@ -455,7 +477,7 @@ C------------------------------------------------------------------------ & 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, - & eliptran,wliptran,etot + & eliptran,wliptran,etube,wtube ,etot 10 format (/'Virtual-chain energies:'// & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/ & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/ @@ -480,6 +502,7 @@ C------------------------------------------------------------------------ & 'ETHETC= ',1pE16.6,' (valence angle constraints)'/ & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/ & 'ELT=',1pE16.6, ' WEIGHT=',1pD16.6,' (Lipid transfer energy)'/ + & 'ETUBE=',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, @@ -488,7 +511,7 @@ C------------------------------------------------------------------------ & 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,eliptran,wliptran,etot + & edihcnstr,ethetacnstr,ebr*nss,eliptran,wliptran,etube,wtube,etot 10 format (/'Virtual-chain energies:'// & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/ & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/ @@ -9207,7 +9230,6 @@ C simple Kihara potential include 'COMMON.LOCAL' include 'COMMON.CHAIN' include 'COMMON.DERIV' - include 'COMMON.NAMES' include 'COMMON.INTERACT' include 'COMMON.IOUNITS' include 'COMMON.CALC' @@ -9380,7 +9402,6 @@ C simple Kihara potential include 'COMMON.LOCAL' include 'COMMON.CHAIN' include 'COMMON.DERIV' - include 'COMMON.NAMES' include 'COMMON.INTERACT' include 'COMMON.IOUNITS' include 'COMMON.CALC' @@ -9642,7 +9663,6 @@ C simple Kihara potential include 'COMMON.LOCAL' include 'COMMON.CHAIN' include 'COMMON.DERIV' - include 'COMMON.NAMES' include 'COMMON.INTERACT' include 'COMMON.IOUNITS' include 'COMMON.CALC'