From e15ba896f9b3584aaffd6edaea0515d9a68626f7 Mon Sep 17 00:00:00 2001 From: Magnus Lundborg Date: Thu, 18 Apr 2013 13:31:26 +0200 Subject: Add data block IDs for formal charges, b-factors and occupancy. diff --git a/include/tng_io.h b/include/tng_io.h index 7b685bb..de49a12 100644 --- a/include/tng_io.h +++ b/include/tng_io.h @@ -357,7 +357,10 @@ typedef enum {TNG_TRAJ_BOX_SHAPE = 10000, TNG_TRAJ_POSITIONS, TNG_TRAJ_VELOCITIES, TNG_TRAJ_FORCES, - TNG_TRAJ_PARTIAL_CHARGES} tng_trajectory_block_ids; + TNG_TRAJ_PARTIAL_CHARGES, + TNG_FORMAL_CHARGES, + TNG_B-FACTORS, + TNG_OCCUPANCY} tng_trajectory_block_ids; /** Flag to specify if a data block contains data related to particles or not.*/ typedef enum {TNG_NON_PARTICLE_BLOCK_DATA, -- cgit v0.10.1