Change to seperate features for twist-stack and hydrogen-bond IA.

espressomd · May 5, 2015 · af74af0 · af74af0
1 parent bdcc039
commit af74af0
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Showing 4 changed files with 16 additions and 10 deletions.
diff --git a/src/core/energy_inline.hpp b/src/core/energy_inline.hpp
@@ -264,7 +264,7 @@ inline void add_non_bonded_pair_energy(Particle *p1, Particle *p2, double d[3],
 inline void add_bonded_energy(Particle *p1)
 {
   Particle *p2, *p3 = NULL, *p4 = NULL;
-#ifdef CG_DNA
+#ifdef TWIST_STACK
   Particle *p5 = NULL,*p6 = NULL,*p7 = NULL,*p8 = NULL;
 #endif
   Bonded_ia_parameters *iaparams;
@@ -311,7 +311,7 @@ inline void add_bonded_energy(Particle *p1)
     return;
       }
     }
-#ifdef CG_DNA
+#ifdef TWIST_STACK
     if(n_partners >= 7) {
       p5 = local_particles[p1->bl.e[i++]];
       p6 = local_particles[p1->bl.e[i++]];
@@ -361,10 +361,12 @@ inline void add_bonded_energy(Particle *p1)
       bond_broken = angle_energy(p1, p2, p3, iaparams, &ret);
       break; 
 #endif
-#ifdef CG_DNA
+#ifdef TWIST_STACK
     case BONDED_IA_CG_DNA_STACKING:
       bond_broken = calc_twist_stack_energy(p1, p2, p3, p4, p5, p6, p7, p8, iaparams, &ret);
       break;
+#endif
+#ifdef HYDROGEN_BOND
     case BONDED_IA_CG_DNA_BASEPAIR:
       bond_broken = calc_hydrogen_bond_energy(p1, p2, p3, p4, iaparams, &ret);
       break;

diff --git a/src/core/forces_inline.hpp b/src/core/forces_inline.hpp
@@ -598,7 +598,7 @@ inline void add_bonded_force(Particle *p1)
   double force[3]  = { 0., 0., 0. };
   double force2[3] = { 0., 0., 0. };
   double force3[3] = { 0., 0., 0. };
-#ifdef CG_DNA
+#ifdef TWIST_STACK
   double force4[3] = { 0., 0., 0. };
   double force5[3] = { 0., 0., 0. };
   double force6[3] = { 0., 0., 0. };
@@ -657,7 +657,7 @@ inline void add_bonded_force(Particle *p1)
 	return;
       }
     }    
-#ifdef CG_DNA
+#ifdef TWIST_STACK
       if(n_partners >= 7) {
 	p5 = local_particles[p1->bl.e[i++]];
 	p6 = local_particles[p1->bl.e[i++]];
@@ -709,10 +709,12 @@ inline void add_bonded_force(Particle *p1)
     case BONDED_IA_AREA_FORCE_LOCAL:
       bond_broken = calc_area_force_local(p1, p2, p3, iaparams, force, force2, force3);
       break;
-#ifdef CG_DNA
+#ifdef HYDROGEN_BOND
     case BONDED_IA_CG_DNA_BASEPAIR:
       bond_broken = calc_hydrogen_bond_force(p1, p2, p3, p4, iaparams, force, force2, force3, force4);
       break;
+#endif
+#ifdef TWIST_STACK
     case BONDED_IA_CG_DNA_STACKING:
       bond_broken = calc_twist_stack_force(p1, p2, p3, p4, p5, p6, p7, p8, iaparams,
 					       force, force2, force3, force4, force5, force6, force7, force8);

diff --git a/src/core/hydrogen_bond.hpp b/src/core/hydrogen_bond.hpp
@@ -19,15 +19,15 @@
   along with this program.  If not, see <http://www.gnu.org/licenses/>. 
 */
 
-#ifndef CG_DNA_HPP
-#define CG_DNA_HPP
+#ifndef __HYDROGEN_BOND_HPP
+#define __HYDROGEN_BOND_HPP
 
 #include "utils.hpp"
 #include "interaction_data.hpp"
 #include "particle_data.hpp"
 #include "grid.hpp"
 
-#ifdef HYRDOGEN_BOND
+#ifdef HYDROGEN_BOND
 
 int hydrogen_bond_set_params(int bond_type, DoubleList *params);
 

diff --git a/src/tcl/interaction_data_tcl.cpp b/src/tcl/interaction_data_tcl.cpp
@@ -1018,8 +1018,10 @@ int tclcommand_inter_parse_bonded(Tcl_Interp *interp,
 #ifdef BOND_VIRTUAL
   REGISTER_BONDED("virtual_bond", tclcommand_inter_parse_virtual_bonds);
 #endif
-#ifdef CG_DNA
+#ifdef HYDROGEN_BOND
   REGISTER_BONDED("hydrogen_bond", tclcommand_inter_parse_hydrogen_bond);
+#endif
+#ifdef TWIST_STACK
   REGISTER_BONDED("twist_stack", tclcommand_inter_parse_twist_stack);  
 #endif
   Tcl_AppendResult(interp, "unknown bonded interaction type \"", argv[0],