sPuReMD: rework Fortran F90 interfaces for Amber specifics and declare this...

sPuReMD: rework Fortran F90 interfaces for Amber specifics and declare this interface for such usage.

configure.ac

@@ -68,10 +68,10 @@ AC_ARG_ENABLE([qmmm],
 	      [qmmm=${enableval}], [qmmm=no])
 
 # Build code with Fortran interface in QM/MM mode.
-AC_ARG_ENABLE([qmmm_fortran],
-	      [AS_HELP_STRING([--enable-qmmm_fortran],
-			      [enable build for code in QM/MM mode @<:@default: no@:>@])],
-	      [qmmm_fortran=${enableval}], [qmmm_fortran=no])
+AC_ARG_ENABLE([qmmm-fortran-amber],
+	      [AS_HELP_STRING([--enable-qmmm-fortran-amber],
+			      [enable build for Fortran F90 interface to Amber code in QM/MM mode @<:@default: no@:>@])],
+	      [qmmm_fortran_amber=${enableval}], [qmmm_fortran_amber=no])
 
 # Build LAMMPS/reaxc integration code.
 AC_ARG_ENABLE([lammps-reaxc],
@@ -332,12 +332,12 @@ if test "x${pack_serial_enabled}" = "xyes" || test "x${pack_openmp_enabled}" = "
 	AC_SUBST([G_LIBS], ["${GSL_LIBS}"])
 
 	# Build code in QM/MM mode
-	AS_IF([test "x${qmmm}" = "xyes" || test "x${qmmm_fortran}" = "xyes"],
+	AS_IF([test "x${qmmm}" = "xyes" || test "x${qmmm_fortran_amber}" = "xyes"],
 	      [AC_DEFINE([QMMM], [1], [Define to 1 to build PuReMD code in QMMM mode.])])
 
-	# Build code with Fortran interface in QM/MM mode
-	AS_IF([test "x${qmmm_fortran}" = "xyes"],
-	      [AC_DEFINE([QMMM_FORTRAN], [1], [Define to 1 to build PuReMD code in QMMM mode.])])
+	# Build code with Fortran F90 interface to Amber in QM/MM mode
+	AS_IF([test "x${qmmm_fortran_amber}" = "xyes"],
+	      [AC_DEFINE([QMMM_FORTRAN_AMBER], [1], [Define to 1 to build PuReMD with Fortran F90 interface for Amber code in QMMM mode.])])
 
 	AC_LANG_POP([C])
 fi

sPuReMD/src/spuremd.h

@@ -45,14 +45,11 @@ int cleanup( const void * const );
 int reset( const void * const, const char * const,
         const char * const, const char * const );
 
-int get_atom_positions( const void * const, double * const,
-        double * const, double * const );
+int get_atom_positions( const void * const, double * const );
 
-int get_atom_velocities( const void * const, double * const,
-        double * const, double * const );
+int get_atom_velocities( const void * const, double * const );
 
-int get_atom_forces( const void * const, double * const,
-        double * const, double * const );
+int get_atom_forces( const void * const, double * const );
 
 int get_atom_charges( const void * const, double * const );
 
@@ -67,53 +64,37 @@ int set_control_parameter( const void * const, const char * const,
 
 #if defined(QMMM)
 void * setup_qmmm( int, const int * const,
-        const double * const, const double * const,
         const double * const, int, const int * const,
         const double * const, const double * const,
-        const double * const, const double * const,
-        const double * const,
-        const char * const, const char * const );
+        const double * const, const char * const, const char * const );
 
-int reset_qmmm( const void * const, int,
-        const int * const,
-        const double * const, const double * const,
+int reset_qmmm( const void * const, int, const int * const,
         const double * const, int, const int * const,
         const double * const, const double * const,
-        const double * const, const double * const,
-        const double * const,
-        const char * const, const char * const );
+        const double * const, const char * const, const char * const );
 
 int get_atom_positions_qmmm( const void * const, double * const,
-        double * const, double * const, double * const,
-        double * const, double * const );
+        double * const );
 
 int get_atom_velocities_qmmm( const void * const, double * const,
-        double * const, double * const, double * const,
-        double * const, double * const );
+        double * const );
 
 int get_atom_forces_qmmm( const void * const, double * const,
-        double * const, double * const, double * const,
-        double * const, double * const );
+        double * const );
 
 int get_atom_charges_qmmm( const void * const, double * const, double * const );
 #endif
 
-#if defined(QMMM_FORTRAN)
-void setup_qmmm_( void *, const int * const, const int * const,
-        const double * const, const double * const,
+#if defined(QMMM_FORTRAN_AMBER)
+void setup_qmmm_( void **, const int * const, const int * const,
         const double * const, const int * const, const int * const,
-        const double * const, const double * const,
-        const double * const, const double * const,
-        const double * const,
-        const char * const, const char * const );
+        const double * const, const double * const, const char * const,
+        const char * const );
 
 void reset_qmmm_( const void * const, const int * const, const int * const,
-        const double * const, const double * const,
         const double * const, const int * const, const int * const,
-        const double * const, const double * const,
-        const double * const, const double * const,
-        const double * const,
-        const char * const, const char * const );
+        const double * const, const double * const, const char * const,
+        const char * const );
 
 void simulate_( const void * const );
 
@@ -124,23 +105,12 @@ void set_output_enabled_( const void * const, const int );
 void set_control_parameter_( const void * const, const char * const,
        const char ** const );
 
-void get_atom_positions_qmmm_( const void * const, double * const,
-        double * const, double * const, double * const,
-        double * const, double * const );
-
-void get_atom_velocities_qmmm_( const void * const, double * const,
-        double * const, double * const, double * const,
-        double * const, double * const );
-
 void get_atom_forces_qmmm_( const void * const, double * const,
-        double * const, double * const, double * const,
-        double * const, double * const );
+        double * const );
 
-void get_atom_charges_qmmm_( const void * const, double * const, double * const );
+void get_atom_charges_qmmm_( const void * const, double * const );
 
-void get_system_info_( const void * const, double * const,
-        double * const, double * const, double * const,
-        double * const, double * const );
+void get_system_info_( const void * const, double * const );
 #endif
 
 #if defined(__cplusplus)