Document Observable_stat Coulomb/Dipole slots

doc/sphinx/analysis.rst

@@ -24,6 +24,7 @@ The direct analysis commands can be classified into two types:
 
     - :ref:`Energies`
     - :ref:`Pressure`
+    - :ref:`Pressure Tensor`
     - :ref:`Momentum of the System`
     - :ref:`Minimal distances between particles`
     - :ref:`Particles in the neighborhood`
@@ -32,7 +33,6 @@ The direct analysis commands can be classified into two types:
     - :ref:`Center of mass`
     - :ref:`Moment of inertia matrix`
     - :ref:`Gyration tensor`
-    - :ref:`Pressure Tensor`
 
 .. _Energies:
 

src/core/electrostatics_magnetostatics/coulomb.hpp

@@ -60,7 +60,10 @@ struct Coulomb_parameters {
 extern Coulomb_parameters coulomb;
 
 namespace Coulomb {
-/** Number of electrostatic contributions to the system pressure calculation. */
+/** Number of electrostatic contributions to the system pressure calculation.
+ *  - slot 0: pressure from particle pairs
+ *  - slot 1: energies from electrostatics solvers
+ */
 inline size_t pressure_n() {
   switch (coulomb.method) {
   case COULOMB_NONE:
@@ -73,7 +76,11 @@ inline size_t pressure_n() {
   }
 }
 
-/** Number of electrostatic contributions to the system energy calculation. */
+/** Number of electrostatic contributions to the system energy calculation.
+ *  - slot 0: energies from particle pairs
+ *  - slot 1: energies from electrostatics solvers
+ *  - slot 2: energy corrections
+ */
 inline size_t energy_n() {
   switch (coulomb.method) {
   case COULOMB_NONE:

src/core/electrostatics_magnetostatics/dipole.hpp

@@ -71,7 +71,11 @@ namespace Dipole {
 /** Number of electrostatic contributions to the system pressure calculation. */
 constexpr size_t pressure_n() { return 0; }
 
-/** Number of electrostatic contributions to the system energy calculation. */
+/** Number of electrostatic contributions to the system energy calculation.
+ *  - slot 0: energies from particle pairs and magnetic field constraints
+ *  - slot 1: energies from magnetostatics solvers
+ *  - slot 2: energy corrections
+ */
 inline size_t energy_n() {
   switch (dipole.method) {
   case DIPOLAR_NONE:

src/python/espressomd/analyze.pyx

@@ -197,9 +197,10 @@ class Analysis:
             * ``"nonbonded_intra", <type_i>, <type_j>``: nonbonded pressure between short ranged forces between type i and j and with the same mol_id
             * ``"nonbonded_inter", <type_i>, <type_j>``: nonbonded pressure between short ranged forces between type i and j and different mol_ids
             * ``"coulomb"``: Coulomb pressure, how it is calculated depends on the method. It is equivalent to 1/3 of the trace of the Coulomb pressure tensor.
-              For how the pressure tensor is calculated, see below. The averaged value in an isotropic NVT simulation is equivalent to the average of
+              For how the pressure tensor is calculated, see :ref:`Pressure Tensor`. The averaged value in an isotropic NVT simulation is equivalent to the average of
               :math:`E^{coulomb}/(3V)`, see :cite:`brown95a`.
-            * ``"dipolar"``: TODO
+            * ``"coulomb", <i>``: Coulomb pressure from particle pairs (``i=0``), electrostatics solvers (``i=1``) and their corrections (``i=2``)
+            * ``"dipolar"``: not implemented
             * ``"virtual_sites"``: Pressure contribution due to virtual sites
 
         """
@@ -308,10 +309,11 @@ class Analysis:
             * ``"bonded", <bond_type>``: bonded pressure tensor which arises from the given bond_type
             * ``"nonbonded"``: total nonbonded pressure tensor
             * ``"nonbonded", <type_i>, <type_j>``: nonbonded pressure tensor which arises from the interactions between type_i and type_j
-            * ``"nonbonded_intra" <type_i>, <type_j>``: nonbonded pressure tensor between short ranged forces between type i and j and with the same mol_id
-            * ``"nonbonded_inter" <type_i>, <type_j>``: nonbonded pressure tensor between short ranged forces between type i and j and different mol_ids
+            * ``"nonbonded_intra", <type_i>, <type_j>``: nonbonded pressure tensor between short ranged forces between type i and j and with the same mol_id
+            * ``"nonbonded_inter", <type_i>, <type_j>``: nonbonded pressure tensor between short ranged forces between type i and j and different mol_ids
             * ``"coulomb"``: Maxwell pressure tensor, how it is calculated depends on the method
-            * ``"dipolar"``: TODO
+            * ``"coulomb", <i>``: Maxwell pressure tensor from particle pairs (``i=0``), electrostatics solvers (``i=1``) and their corrections (``i=2``)
+            * ``"dipolar"``: not implemented
             * ``"virtual_sites"``: pressure tensor contribution for virtual sites
 
         """
@@ -425,8 +427,20 @@ class Analysis:
         Returns
         -------
         :obj:`dict`
-            A dictionary with keys ``total``, ``kinetic``, ``bonded``, ``nonbonded``,
-            ``coulomb``, ``external_fields``.
+            A dictionary with the following keys:
+
+            * ``"total"``: total energy
+            * ``"kinetic"``: linear and rotational kinetic energy
+            * ``"bonded"``: total bonded energy
+            * ``"bonded", <bond_type>``: bonded energy which arises from the given bond_type
+            * ``"nonbonded"``: total nonbonded energy
+            * ``"nonbonded", <type_i>, <type_j>``: nonbonded energy which arises from the interactions between type_i and type_j
+            * ``"nonbonded_intra", <type_i>, <type_j>``: nonbonded energy between short ranged forces between type i and j and with the same mol_id
+            * ``"nonbonded_inter", <type_i>, <type_j>``: nonbonded energy between short ranged forces between type i and j and different mol_ids
+            * ``"coulomb"``: Coulomb energy, how it is calculated depends on the method
+            * ``"coulomb", <i>``: Coulomb energy from particle pairs (``i=0``), electrostatics solvers (``i=1``) and their corrections (``i=2``)
+            * ``"dipolar"``: dipolar energy
+            * ``"dipolar", <i>``: dipolar energy from particle pairs and magnetic field constraints (``i=0``), magnetostatics solvers (``i=1``) and their corrections (``i=2``)
 
 
         Examples