sPuReMD: refactor contiguous and custom charge constraint code. Make...

sPuReMD: refactor contiguous and custom charge constraint code. Make applicable API functions available to all interfaces.

sPuReMD/src/spuremd.h

@@ -72,20 +72,23 @@ int set_output_enabled( const void * const, const int );
 int set_control_parameter( const void * const, const char * const,
        const char ** const );
 
+int set_contiguous_charge_constraints( const void * const, int,
+        const int * const, const int * const, const double * const );
+
+int set_custom_charge_constraints( const void * const,
+        int, const int * const, const int * const,
+        const double * const, const double * const );
+
 #if defined(QMMM)
 void * setup_qmmm( int, const char * const,
         const double * const, int, const char * const,
         const double * const, const double * const,
-        int, const int * const, const int * const, const double * const,
-        int, const int * const, const int * const, const double * const,
-        const double * const, const char * const, const char * const );
+        const char * const, const char * const );
 
 int reset_qmmm( const void * const, int, const char * const,
         const double * const, int, const char * const,
         const double * const, const double * const,
-        int, const int * const, const int * const, const double * const,
-        int, const int * const, const int * const, const double * const,
-        const double * const, const char * const, const char * const);
+        const char * const, const char * const);
 
 int get_atom_positions_qmmm( const void * const, double * const,
         double * const );