X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fwham_calc1.F;h=eff98da4b3a91e4394d20c7113b66677db5ad1d2;hb=d305127baa0f7e25ecb5422e6e0e34aa15db4776;hp=45573d12908c98dd1d3b147b110ac10f3917d7c6;hpb=48f00408a2e488d2c34fd65d26fc69b214b4fbb2;p=unres.git diff --git a/source/wham/src-M/wham_calc1.F b/source/wham/src-M/wham_calc1.F index 45573d1..eff98da 100644 --- a/source/wham/src-M/wham_calc1.F +++ b/source/wham/src-M/wham_calc1.F @@ -228,7 +228,7 @@ c write (9,'(3i5,f10.5)') i,(iparm,potE(i,iparm),iparm=1,nParmSet) do iparm=1,nParmSet #ifdef DEBUG write (iout,'(2i5,21f8.2)') i,iparm, - & (enetb(k,i,iparm),k=1,21) + & (enetb(k,i,iparm),k=1,22) #endif call restore_parm(iparm) #ifdef DEBUG @@ -322,6 +322,18 @@ c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft #endif #ifdef SPLITELE + if (shield_mode.gt.0) then + etot=ft(1)*wsc*(evdw+ft(6)*evdw_t)+ft(1)*wscp*evdw2 + & +ft(1)*welec*ees + & +ft(1)*wvdwpp*evdw1 + & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc + & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5 + & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4 + & +ft(2)*wturn3*eello_turn3 + & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc + & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor + & +wbond*estr+wliptran*eliptran + else etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees & +wvdwpp*evdw1 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc @@ -331,7 +343,19 @@ c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor & +wbond*estr+wliptran*eliptran + endif #else + if (shield_mode.gt.0) then + etot=ft(1)*wsc*(evdw+ft(6)*evdw_t)+ft(1)*wscp*evdw2 + & +ft(1)*welec*(ees+evdw1) + & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc + & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5 + & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4 + & +ft(2)*wturn3*eello_turn3 + & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr + & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor + & +wbond*estr+wliptran*eliptran + else etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2 & +ft(1)*welec*(ees+evdw1) & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc @@ -341,6 +365,8 @@ c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor & +wbond*estr+wliptran*eliptran + endif + #endif #ifdef DEBUG write (iout,*) i,iparm,1.0d0/(beta_h(ib,iparm)*1.987D-3), @@ -771,6 +797,39 @@ c write (iout,*) "ftprim",ftprim c write (iout,*) "ftbis",ftbis betaT=1.0d0/(1.987D-3*betaT) #ifdef SPLITELE + if (shield_mode.gt.0) then + etot=ft(1)*wsc*(evdw+ft(6)*evdw_t)+ft(1)*wscp*evdw2 + & +ft(1)*welec*ees + & +ft(1)*wvdwpp*evdw1 + & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc + & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5 + & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4 + & +ft(2)*wturn3*eello_turn3 + & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc + & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor + & +wbond*estr+wliptran*eliptran + eprim=ftprim(1)*(ft(6)*evdw_t+evdw) +C & +ftprim(6)*evdw_t + & +ftprim(1)*wscp*evdw2 + & +ftprim(1)*welec*ees + & +ftprim(1)*wvdwpp*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*eturn6+ + & ftprim(2)*wel_loc*eel_loc+ftprim(2)*wtor_d*etors_d+ + & ftprim(1)*wsccor*esccor + ebis=ftbis(1)*wsc*(evdw+ft(6)*evdw_t) + & +ftbis(1)**wscp*evdw2+ + & ftbis(1)*welec*ees + & +ftbis(1)*wvdwpp*evdw + & +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*eturn6+ + & ftbis(2)*wel_loc*eel_loc+ftbis(2)*wtor_d*etors_d+ + & ftbis(1)*wsccor*esccor + else etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees & +wvdwpp*evdw1 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc @@ -793,7 +852,36 @@ c write (iout,*) "ftbis",ftbis & ftbis(2)*wturn3*eello_turn3+ftbis(5)*wturn6*eturn6+ & ftbis(2)*wel_loc*eel_loc+ftbis(2)*wtor_d*etors_d+ & ftbis(1)*wsccor*esccor + endif #else + if (shield_mode.gt.0) then + etot=ft(1)*wsc*(evdw+ft(6)*evdw_t)+ft(1)*wscp*evdw2 + & +ft(1)*welec*(ees+evdw1) + & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc + & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5 + & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4 + & +ft(2)*wturn3*eello_turn3 + & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr + & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor + & +wbond*estr+wliptran*eliptran + eprim=ftprim(1)*(evdw+ft(6)*evdw_t) + & +ftprim(1)*welec*(ees+evdw1) + & +ftprim(1)*wtor*etors+ + & ftprim(1)*wscp*evdw2+ + & 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*eturn6+ + & ftprim(2)*wel_loc*eel_loc+ftprim(2)*wtor_d*etors_d+ + & ftprim(1)*wsccor*esccor + ebis= ftbis(1)*(evdw+ft(6)*evdw_t) + & +ftbis(1)*wscp*evdw2 + & +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*eturn6+ + & ftbis(2)*wel_loc*eel_loc+ftbis(2)*wtor_d*etors_d+ + & ftprim(1)*wsccor*esccor + else etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2 & +ft(1)*welec*(ees+evdw1) & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc @@ -816,6 +904,9 @@ c write (iout,*) "ftbis",ftbis & ftbis(2)*wturn3*eello_turn3+ftbis(5)*wturn6*eturn6+ & ftbis(2)*wel_loc*eel_loc+ftbis(2)*wtor_d*etors_d+ & ftprim(1)*wsccor*esccor + + endif + #endif weight=dexp(-betaT*(etot-potEmin)+entfac(t)) #ifdef DEBUG