correction in wham and UNRES for lipid and correlation

[unres.git] / source / wham / src-M / wham_calc1.F

diff --git a/source/wham/src-M/wham_calc1.F b/source/wham/src-M/wham_calc1.F
index 15d6716..eff98da 100644 (file)
--- a/source/wham/src-M/wham_calc1.F
+++ b/source/wham/src-M/wham_calc1.F
@@ -84,7 +84,8 @@ c      parameter (MaxHdim=200000)
      &  eplus,eminus,logfac,tanhT,tt
       double precision etot,evdw,evdw_t,evdw2,ees,evdw1,ebe,etors,
      &  escloc,ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3,
-     &  eturn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor
+     &  eturn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor,
+     &  eliptran
 
       integer ind_point(maxpoint),upindE,indE
       character*16 plik
@@ -227,7 +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
@@ -312,6 +313,8 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
             estr=enetb(18,i,iparm)
             esccor=enetb(19,i,iparm)
             edihcnstr=enetb(20,i,iparm)
+            eliptran=enetb(22,i,iparm)
+
 #ifdef DEBUG
             write (iout,'(3i5,6f5.2,14f12.3)') i,ib,iparm,(ft(l),l=1,6),
      &       evdw+evdw_t,evdw2,ees,evdw1,ecorr,eel_loc,estr,ebe,escloc,
@@ -319,6 +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
@@ -327,8 +342,20 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
      &      +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
+     &      +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
@@ -337,7 +364,9 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
      &      +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
+     &      +wbond*estr+wliptran*eliptran
+           endif
+
 #endif
 #ifdef DEBUG
             write (iout,*) i,iparm,1.0d0/(beta_h(ib,iparm)*1.987D-3),
@@ -768,6 +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
@@ -776,7 +838,7 @@ c            write (iout,*) "ftbis",ftbis
      &      +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
+     &      +wbond*estr+wliptran*eliptran
             eprim=ftprim(6)*evdw_t+ftprim(1)*welec*ees
      &            +ftprim(1)*wtor*etors+
      &            ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+
@@ -790,7 +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
@@ -799,7 +890,7 @@ c            write (iout,*) "ftbis",ftbis
      &      +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
+     &      +wbond*estr+wliptran*eliptran
             eprim=ftprim(6)*evdw_t+ftprim(1)*welec*(ees+evdw1)
      &           +ftprim(1)*wtor*etors+
      &            ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+
@@ -813,6 +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