GNEB: API getter for equilibrium_delta_Rx

spirit-code · Mar 17, 2022 · cfe8fd8 · cfe8fd8
1 parent 6b0c612
commit cfe8fd8
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diff --git a/core/include/Spirit/Parameters_GNEB.h b/core/include/Spirit/Parameters_GNEB.h
@@ -184,6 +184,9 @@ PREFIX bool Parameters_GNEB_Get_Moving_Endpoints( State * state, int idx_chain =
 // Set if translating endpoints are used
 PREFIX bool Parameters_GNEB_Get_Translating_Endpoints( State * state, int idx_chain = -1 ) SUFFIX;
 
+// Get the equilibrium Rx, used for the moving endpoints method
+PREFIX void Parameters_GNEB_Get_Equilibrium_Delta_Rx( State * state, float * delta_Rx_left, float * delta_Rx_right, int idx_chain = -1 ) SUFFIX;
+
 /*
 Returns the integer of whether an image is regular, climbing, falling, or stationary.
 

diff --git a/core/python/spirit/parameters/gneb.py b/core/python/spirit/parameters/gneb.py
@@ -235,6 +235,18 @@ def get_translating_endpoints(p_state, idx_chain=-1):
     return bool( _GNEB_Get_Translating_Endpoints(ctypes.c_void_p(p_state),
                                          ctypes.c_int(idx_chain)) )
 
+_GNEB_Get_Equilibrium_Delta_Rx           = _spirit.Parameters_GNEB_Get_Equilibrium_Delta_Rx
+_GNEB_Get_Equilibrium_Delta_Rx.argtypes  = [ctypes.c_void_p, ctypes.POINTER(ctypes.c_float), ctypes.POINTER(ctypes.c_float), ctypes.c_int]
+_GNEB_Get_Equilibrium_Delta_Rx.restype   = None
+def get_equilibrium_delta_Rx(p_state, idx_chain=-1):
+    """Return the equilibrium delta_Rx for the moving endpoints."""
+    delta_Rx_left  = ctypes.c_float()
+    delta_Rx_right = ctypes.c_float()
+
+    _GNEB_Get_Equilibrium_Delta_Rx(ctypes.c_void_p(p_state), ctypes.byref(delta_Rx_left), ctypes.byref(delta_Rx_right), ctypes.c_int(idx_chain))
+
+    return [float(delta_Rx_left.value), float(delta_Rx_right.value)]
+
 _GNEB_Get_Climbing_Falling             = _spirit.Parameters_GNEB_Get_Climbing_Falling
 _GNEB_Get_Climbing_Falling.argtypes    = [ctypes.c_void_p, ctypes.c_int, ctypes.c_int]
 _GNEB_Get_Climbing_Falling.restype     = ctypes.c_int

diff --git a/core/src/Spirit/Parameters_GNEB.cpp b/core/src/Spirit/Parameters_GNEB.cpp
@@ -619,6 +619,25 @@ catch( ... )
     return 0;
 }
 
+void Parameters_GNEB_Get_Equilibrium_Delta_Rx( State * state, float * delta_Rx_left, float * delta_Rx_right, int idx_chain) noexcept
+try
+{
+    int idx_image = -1;
+    std::shared_ptr<Data::Spin_System> image;
+    std::shared_ptr<Data::Spin_System_Chain> chain;
+
+    // Fetch correct indices and pointers
+    from_indices( state, idx_image, idx_chain, image, chain );
+
+    auto p = chain->gneb_parameters;
+    *delta_Rx_left = float(p->equilibrium_delta_Rx_left);
+    *delta_Rx_right = float(p->equilibrium_delta_Rx_right);
+}
+catch( ... )
+{
+    spirit_handle_exception_api( -1, idx_chain );
+}
+
 int Parameters_GNEB_Get_Climbing_Falling( State * state, int idx_image, int idx_chain ) noexcept
 try
 {