X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_CSA%2Fenergy_p_new_barrier.F;h=821d8f7491e1cd612083988ff9702f40970c4a2d;hb=b0afc942699ed3c410a4b648c0cd8f51612c8a5a;hp=f0f93efaafb2c780093e11eb5db75bdbe459c9fc;hpb=01776a164e296116ffa3757aab79602edf2439af;p=unres.git

diff --git a/source/unres/src_CSA/energy_p_new_barrier.F b/source/unres/src_CSA/energy_p_new_barrier.F
index f0f93ef..821d8f7 100644
--- a/source/unres/src_CSA/energy_p_new_barrier.F
+++ b/source/unres/src_CSA/energy_p_new_barrier.F
@@ -1082,6 +1082,9 @@ C
       include 'COMMON.NAMES'
       include 'COMMON.IOUNITS'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif	
       dimension gg(3)
 c      write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
@@ -1991,6 +1994,9 @@ C
       include 'COMMON.NAMES'
       include 'COMMON.IOUNITS'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif	
       dimension gg(3)
 cd    print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
       evdw=0.0D0
@@ -2063,6 +2069,9 @@ C
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif	
       include 'COMMON.TORSION'
       include 'COMMON.VECTORS'
       include 'COMMON.FFIELD'
@@ -2421,6 +2430,9 @@ C--------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif	
       include 'COMMON.TORSION'
       include 'COMMON.VECTORS'
       include 'COMMON.FFIELD'
@@ -2875,6 +2887,9 @@ C
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif	
       include 'COMMON.TORSION'
       include 'COMMON.VECTORS'
       include 'COMMON.FFIELD'
@@ -3037,6 +3052,9 @@ C-------------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif	
       include 'COMMON.TORSION'
       include 'COMMON.VECTORS'
       include 'COMMON.FFIELD'
@@ -3680,6 +3698,9 @@ C Third- and fourth-order contributions from turns
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif	
       include 'COMMON.TORSION'
       include 'COMMON.VECTORS'
       include 'COMMON.FFIELD'
@@ -3780,6 +3801,9 @@ C Third- and fourth-order contributions from turns
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif	
       include 'COMMON.TORSION'
       include 'COMMON.VECTORS'
       include 'COMMON.FFIELD'
@@ -5878,6 +5902,9 @@ C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif	
       double precision gx(3),gx1(3)
       logical lprn
 
@@ -5932,6 +5959,9 @@ c------------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif	
       double precision gx(3),gx1(3)
       logical lprn
       lprn=.false.
@@ -5985,6 +6015,9 @@ C This subroutine calculates multi-body contributions to hydrogen-bonding
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif	
       include 'COMMON.CONTROL'
       include 'COMMON.LOCAL'
       double precision gx(3),gx1(3),time00
@@ -6277,6 +6310,9 @@ c------------------------------------------------------------------------------
       parameter (max_cont=maxconts)
       parameter (max_dim=26)
       include "COMMON.CONTACTS"
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif	
       double precision zapas(max_dim,maxconts,max_fg_procs),
      &  zapas_recv(max_dim,maxconts,max_fg_procs)
       common /przechowalnia/ zapas
@@ -6348,6 +6384,9 @@ C This subroutine calculates multi-body contributions to hydrogen-bonding
       include 'COMMON.LOCAL'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif	
       include 'COMMON.CHAIN'
       include 'COMMON.CONTROL'
       double precision gx(3),gx1(3)
@@ -6718,6 +6757,9 @@ c------------------------------------------------------------------------------
       parameter (max_cont=maxconts)
       parameter (max_dim=70)
       include "COMMON.CONTACTS"
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif	
       double precision zapas(max_dim,maxconts,max_fg_procs),
      &  zapas_recv(max_dim,maxconts,max_fg_procs)
       common /przechowalnia/ zapas
@@ -6771,6 +6813,9 @@ c------------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif	
       double precision gx(3),gx1(3)
       logical lprn
       lprn=.false.
@@ -6859,6 +6904,9 @@ C---------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif	
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
@@ -6924,6 +6972,9 @@ C
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif	
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
@@ -7302,6 +7353,9 @@ C---------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif	
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
@@ -7414,6 +7468,9 @@ C---------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif	
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
@@ -7818,6 +7875,9 @@ c--------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif	
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
@@ -7958,6 +8018,9 @@ c--------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif	
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
@@ -8062,6 +8125,9 @@ c----------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif	
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
@@ -8247,6 +8313,9 @@ c----------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif	
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
@@ -8362,6 +8431,9 @@ c----------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif	
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
@@ -8606,6 +8678,9 @@ c----------------------------------------------------------------------------
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
       include 'COMMON.CONTACTS'
+#ifdef MOMENT
+      include 'COMMON.CONTACTS.MOMENT'
+#endif	
       include 'COMMON.TORSION'
       include 'COMMON.VAR'
       include 'COMMON.GEO'