changes in wham and cluser + cutoff corr

[unres4.git] / source / wham / enecalc.F90

diff --git a/source/wham/enecalc.F90 b/source/wham/enecalc.F90
index b8fd48f..b175378 100644 (file)
--- a/source/wham/enecalc.F90
+++ b/source/wham/enecalc.F90
@@ -2,6 +2,7 @@
 !-----------------------------------------------------------------------------
       use io_units
       use wham_data
+      use control_data, only: tor_mode
 !
       use geometry_data, only:nres,boxxsize,boxysize,boxzsize
       use energy_data
@@ -675,6 +676,8 @@ write(iout,*)"enecalc_ i ntot",i,ntot
       ww_all(16,iparm)=wvdwpp
       ww_all(17,iparm)=wbond
       ww_all(19,iparm)=wsccor
+      ww_all(42,iparm)=wcatprot
+      ww_all(41,iparm)=wcatcat
 ! Store bond parameters
       vbldp0_all(iparm)=vbldp0
       akp_all(iparm)=akp
@@ -709,6 +712,7 @@ write(iout,*)"enecalc_ i ntot",i,ntot
         sigc0_all(i,iparm)=sigc0(i)
       enddo
 #else
+      IF (tor_mode.eq.0) THEN
       nthetyp_all(iparm)=nthetyp
       ntheterm_all(iparm)=ntheterm
       ntheterm2_all(iparm)=ntheterm2
@@ -760,6 +764,9 @@ write(iout,*)"enecalc_ i ntot",i,ntot
         enddo
       enddo
       enddo
+      ELSE
+      write(iout,*) "Need storing parameters"
+      ENDIF
 #endif
 #ifdef CRYST_SC
 ! Store the sidechain rotamer parameters
@@ -787,6 +794,7 @@ write(iout,*)"enecalc_ i ntot",i,ntot
         enddo
       enddo
 #endif
+      IF (tor_mode.eq.0) THEN
 ! Store the torsional parameters
       do iblock=1,2
       do i=-ntortyp+1,ntortyp-1
@@ -845,6 +853,9 @@ write(iout,*)"enecalc_ i ntot",i,ntot
           enddo
         enddo
       enddo
+      ELSE
+       write(iout,*) "NEED storing parameters"
+      ENDIF
 ! Store the parameters of electrostatic interactions
       do i=1,2
         do j=1,2
@@ -947,6 +958,8 @@ write(iout,*)"end of store_parm"
       wvdwpp=ww_all(16,iparm)
       wbond=ww_all(17,iparm)
       wsccor=ww_all(19,iparm)
+      wcatprot=ww_all(42,iparm)
+      wcatcat=ww_all(41,iparm)
 ! Restore bond parameters
       vbldp0=vbldp0_all(iparm)
       akp=akp_all(iparm)
@@ -981,6 +994,7 @@ write(iout,*)"end of store_parm"
         sigc0(i)=sigc0_all(i,iparm)
       enddo
 #else
+      IF (tor_mode.eq.0) THEN
       nthetyp=nthetyp_all(iparm)
       ntheterm=ntheterm_all(iparm)
       ntheterm2=ntheterm2_all(iparm)
@@ -1032,6 +1046,9 @@ write(iout,*)"end of store_parm"
         enddo
       enddo
       enddo
+      ELSE
+      write (iout,*) "Need storing parameters"
+      ENDIF
 #endif
 ! Restore the sidechain rotamer parameters
 #ifdef CRYST_SC
@@ -1058,6 +1075,7 @@ write(iout,*)"end of store_parm"
         enddo
       enddo
 #endif
+      IF (tor_mode.eq.0) THEN
 ! Restore the torsional parameters
       do iblock=1,2
       do i=-ntortyp+1,ntortyp-1
@@ -1099,6 +1117,7 @@ write(iout,*)"end of store_parm"
         enddo
       enddo
       enddo
+     
 ! Restore parameters of the cumulants
       do i=-nloctyp,nloctyp
         do j=1,2
@@ -1116,6 +1135,9 @@ write(iout,*)"end of store_parm"
           enddo
         enddo
       enddo
+      ELSE
+      write(iout,*) "need storing parameters"
+      ENDIF
 ! Restore the parameters of electrostatic interactions
       do i=1,2
         do j=1,2