Changeset 5f4960 for molecuilder

Timestamp:

Aug 21, 2009, 12:17:25 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

8b7e0a

Parents:

84b811

Message:

formula typo in molecule::PrincipalAxisSystem() fixed

File:

• molecuilder/src/molecules.cpp (modified) (2 diffs)

molecuilder/src/molecules.cpp

@@ -1168 +1168 @@
 /** Evaluates the potential energy used for constrained molecular dynamics.
  * \f$V_i^{con} = c^{bond} \cdot | r_{P(i)} - R_i | + sum_{i \neq j} C^{min} \cdot \frac{1}{C_{ij}} + C^{inj} \Bigl (1 - \theta \bigl (\prod_{i \neq j} (P(i) - P(j)) \bigr ) \Bigr )\f$
- *     where the first term points to the target in minimum distance, the second is a penalty for trajectories lying too close to each other (\f$C_{ij}$ is minimum distance between 
+ *     where the first term points to the target in minimum distance, the second is a penalty for trajectories lying too close to each other (\f$C_{ij}\f$ is minimum distance between
  *     trajectories i and j) and the third term is a penalty for two atoms trying to each the same target point.
  * Note that for the second term we have to solve the following linear system:
@@ -3722 +3722 @@
  * \param *&SortIndex Mapping array of size molecule::AtomCount
  * \return true - success, false - failure of SortIndex alloc
+ * \todo do we really need this still as the IonType may appear in any order due to recent changes
  */
 bool molecule::CreateMappingLabelsToConfigSequence(ofstream *out, int *&SortIndex)