added nanostructures energy to wham, no differs

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

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index 6c943cc..81df835 100644 (file)
--- 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'