adding of Czybyshev part 1

[unres.git] / source / unres / src_MD-M / energy_split-sep.F

diff --git a/source/unres/src_MD-M/energy_split-sep.F b/source/unres/src_MD-M/energy_split-sep.F
index 24ab8dd..43f9baa 100644 (file)
--- a/source/unres/src_MD-M/energy_split-sep.F
+++ b/source/unres/src_MD-M/energy_split-sep.F
@@ -25,6 +25,7 @@ cMS$ATTRIBUTES C ::  proc_proc
       include 'COMMON.VAR'
       include 'COMMON.LOCAL'
       include 'COMMON.MD'
+      include 'COMMON.CONTROL'
 c      write(iout,'(a,i2)')'Calling etotal_long ipot=',ipot
       if (modecalc.eq.12.or.modecalc.eq.14) then
 #ifdef MPI
@@ -132,6 +133,10 @@ C Calculate electrostatic (H-bonding) energy of the main chain.
 C
   107 continue
       call vec_and_deriv
+      if (shield_mode.gt.0) then
+       call set_shield_fac
+      endif
+
       if (ipot.lt.6) then
 #ifdef SPLITELE
          if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
@@ -261,6 +266,7 @@ cMS$ATTRIBUTES C ::  proc_proc
       include 'COMMON.CHAIN'
       include 'COMMON.VAR'
       include 'COMMON.LOCAL'
+      include 'COMMON.CONTROL'
 
 c      write(iout,'(a,i2)')'Calling etotal_short ipot=',ipot
 c      call flush(iout)
@@ -393,6 +399,37 @@ C
 C Calculate electrostatic (H-bonding) energy of the main chain.
 C
   107 continue
+      call vec_and_deriv
+      if (shield_mode.gt.0) then
+       call set_shield_fac
+      endif
+
+      if (ipot.lt.6) then
+#ifdef SPLITELE
+         if (welec.gt.0d0.or.wvdwpp.gt.0d0.or.wel_loc.gt.0d0.or.
+     &       wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
+     &       .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
+     &       .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
+#else
+         if (welec.gt.0d0.or.wel_loc.gt.0d0.or.
+     &       wturn3.gt.0d0.or.wturn4.gt.0d0 .or. wcorr.gt.0.0d0
+     &       .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.d0
+     &       .or. wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0 ) then
+#endif
+           call eelec_scale(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
+         else
+            ees=0
+            evdw1=0
+            eel_loc=0
+            eello_turn3=0
+            eello_turn4=0
+         endif
+      else
+c        write (iout,*) "Soft-spheer ELEC potential"
+        call eelec_soft_sphere(ees,evdw1,eel_loc,eello_turn3,
+     &   eello_turn4)
+      endif
+
 c
 c Calculate the short-range part of Evdwpp
 c
@@ -414,7 +451,7 @@ C from other distance constraints.
 C
 C Calculate the virtual-bond-angle energy.
 C
-      call ebend(ebe)
+      call ebend(ebe,ethetcnstr)
 C
 C Calculate the SC local energy.
 C
@@ -451,10 +488,19 @@ C
       energia(18)=0.0d0
 #endif
 #ifdef SPLITELE
+      energia(3)=ees
       energia(16)=evdw1
 #else
-      energia(3)=evdw1
+      energia(3)=ees+evdw1
+      energia(16)=0.0d0
 #endif
+      energia(4)=ecorr
+      energia(5)=ecorr5
+      energia(6)=ecorr6
+      energia(7)=eel_loc
+      energia(8)=eello_turn3
+      energia(9)=eello_turn4
+
       energia(11)=ebe
       energia(12)=escloc
       energia(13)=etors