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Merge branch 'devel' into feature-ga
[unres.git] / source / unres / src_CSA / energy_p_new_barrier.F
diff --git a/source/unres/src_CSA/energy_p_new_barrier.F b/source/unres/src_CSA/energy_p_new_barrier.F
index 11bd007..821d8f7 100644 (file)
--- a/source/unres/src_CSA/energy_p_new_barrier.F
+++ b/source/unres/src_CSA/energy_p_new_barrier.F
@@ -125,13 +125,13 @@ C
   107 continue
       
 C     JUYONG for dfa test!
-      call edfad(edfadis)
+      if (wdfa_dist.gt.0) call edfad(edfadis)
 c      print*, 'edfad is finished!', edfadis
-      call edfat(edfator)
+      if (wdfa_tor.gt.0) call edfat(edfator)
 c      print*, 'edfat is finished!', edfator
-      call edfan(edfanei)
+      if (wdfa_nei.gt.0) call edfan(edfanei)
 c      print*, 'edfan is finished!', edfanei
-      call edfab(edfabet)
+      if (wdfa_beta.gt.0) call edfab(edfabet)
 c      print*, 'edfab is finished!', edfabet
 C      stop
 C     JUYONG
@@ -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'
@@ -7966,18 +8029,18 @@ c--------------------------------------------------------------------------
       logical lprn
       common /kutas/ lprn
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-C                                              
-C      Parallel       Antiparallel
-C                                             
-C          o             o         
-C         /l\           /j\       
-C        /   \         /   \      
-C       /| o |         | o |\     
-C     \ j|/k\|  /   \  |/k\|l /   
-C      \ /   \ /     \ /   \ /    
-C       o     o       o     o                
-C       i             i                     
-C
+C                                                                              C
+C      Parallel       Antiparallel                                             C
+C                                                                              C
+C          o             o                                                     C
+C         /l\           /j\                                                    C
+C        /   \         /   \                                                   C
+C       /| o |         | o |\                                                  C
+C     \ j|/k\|  /   \  |/k\|l /                                                C
+C      \ /   \ /     \ /   \ /                                                 C
+C       o     o       o     o                                                  C
+C       i             i                                                        C
+C                                                                              C
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
       itk=itortyp(itype(k))
       s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
@@ -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'
@@ -8071,18 +8137,18 @@ c----------------------------------------------------------------------------
       logical lprn
       common /kutas/ lprn
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-C                                              
-C      Parallel       Antiparallel
-C                                             
-C          o             o         
-C     \   /l\           /j\   /   
-C      \ /   \         /   \ /    
-C       o| o |         | o |o     
-C     \ j|/k\|      \  |/k\|l     
-C      \ /   \       \ /   \      
-C       o             o                      
-C       i             i                     
-C
+C                                                                              C
+C      Parallel       Antiparallel                                             C
+C                                                                              C 
+C          o             o                                                     C
+C     \   /l\           /j\   /                                                C
+C      \ /   \         /   \ /                                                 C
+C       o| o |         | o |o                                                  C                   
+C     \ j|/k\|      \  |/k\|l                                                  C
+C      \ /   \       \ /   \                                                   C
+C       o             o                                                        C
+C       i             i                                                        C 
+C                                                                              C
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
 cd      write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
 C AL 7/4/01 s1 would occur in the sixth-order moment, 
@@ -8247,24 +8313,27 @@ 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'
       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
       logical swap
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-C                                              
-C      Parallel       Antiparallel
-C                                             
-C          o             o         
-C         /l\   /   \   /j\       
-C        /   \ /     \ /   \      
-C       /| o |o       o| o |\     
-C       j|/k\|  /      |/k\|l /   
-C        /   \ /       /   \ /    
-C       /     o       /     o                
-C       i             i                     
-C
+C                                                                              C
+C      Parallel       Antiparallel                                             C
+C                                                                              C
+C          o             o                                                     C
+C         /l\   /   \   /j\                                                    C
+C        /   \ /     \ /   \                                                   C
+C       /| o |o       o| o |\                                                  C
+C       j|/k\|  /      |/k\|l /                                                C
+C        /   \ /       /   \ /                                                 C
+C       /     o       /     o                                                  C
+C       i             i                                                        C
+C                                                                              C
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
 C
 C 4/7/01 AL Component s1 was removed, because it pertains to the respective 
@@ -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'
@@ -8370,18 +8442,18 @@ c----------------------------------------------------------------------------
      & auxvec1(2),auxmat1(2,2)
       logical swap
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-C                                              
-C      Parallel       Antiparallel
-C                                             
-C          o             o         
-C         /l\   /   \   /j\       
-C        /   \ /     \ /   \      
-C       /| o |o       o| o |\     
-C     \ j|/k\|      \  |/k\|l     
-C      \ /   \       \ /   \      
-C       o     \       o     \                
-C       i             i                     
-C
+C                                                                              C
+C      Parallel       Antiparallel                                             C
+C                                                                              C
+C          o             o                                                     C
+C         /l\   /   \   /j\                                                    C
+C        /   \ /     \ /   \                                                   C
+C       /| o |o       o| o |\                                                  C
+C     \ j|/k\|      \  |/k\|l                                                  C
+C      \ /   \       \ /   \                                                   C
+C       o     \       o     \                                                  C
+C       i             i                                                        C
+C                                                                              C
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
 C
 C 4/7/01 AL Component s1 was removed, because it pertains to the respective 
@@ -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'
UNRESPACK 3.x