Changeset 79cd79 for molecuilder/src/molecules.hpp

Timestamp:

Sep 9, 2008, 8:37:07 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

8e52aa

Parents:

ec4e84

Message:

new function: molecule::OutputTemperatureFromTrajectories() stores velocities as temperature

In order to use VibrAlyzer we need a temperature file, which we don't have anymore as we do the M
D in molecuilder now. Hence, there is a new command line switch (-L) and a menu item in MeasureAt
oms() in order to print temperature or to store it to a given file.

File:

• molecuilder/src/molecules.hpp (modified) (1 diff)

molecuilder/src/molecules.hpp

@@ -316 +316 @@
   bool OutputTrajectoriesXYZ(ofstream *out);
   bool Checkout(ofstream *out) const;
+  bool OutputTemperatureFromTrajectories(ofstream *out, int startstep, int endstep, ofstream *output);
 
   private: