Fixed calculation of slab buffer size for flexible potentials.

The slab buffer size is difference in slabs between the reference and
the current positions of the rotation group. This was originally
calculated once in the init_rot_group() routine. However, it needs
to be calculated at every step since it changes when the rotation group
expands or contracts along the rotation vector.

Change-Id: I3b1fac41f88744e14e712454ae546c94f9b26750

diff --git a/src/mdlib/pull_rotation.c b/src/mdlib/pull_rotation.c
index e51d4d0871e018197ea9fb0492aaa38b94fa3edc..1039daaeb1ade0426680a2cf56163f7439937859 100644 (file)
--- a/src/mdlib/pull_rotation.c
+++ b/src/mdlib/pull_rotation.c
@@ -2492,6 +2492,9 @@ static void get_firstlast_slab_check(
     erg->slab_first = get_first_slab(rotg, erg->max_beta, firstatom);
     erg->slab_last  = get_last_slab(rotg, erg->max_beta, lastatom);
 
+    /* Calculate the slab buffer size, which changes when slab_first changes */
+    erg->slab_buffer = erg->slab_first - erg->slab_first_ref;
+
     /* Check whether we have reference data to compare against */
     if (erg->slab_first < erg->slab_first_ref)
     {
@@ -3320,14 +3323,13 @@ static void allocate_slabs(
 static void get_firstlast_slab_ref(t_rotgrp *rotg, real mc[], int ref_firstindex, int ref_lastindex)
 {
     gmx_enfrotgrp_t erg;      /* Pointer to enforced rotation group data */
-    int             first, last, firststart;
+    int             first, last;
     rvec            dummy;
 
 
     erg        = rotg->enfrotgrp;
     first      = get_first_slab(rotg, erg->max_beta, rotg->x_ref[ref_firstindex]);
     last       = get_last_slab( rotg, erg->max_beta, rotg->x_ref[ref_lastindex ]);
-    firststart = first;
 
     while (get_slab_weight(first, rotg, rotg->x_ref, mc, &dummy) > WEIGHT_MIN)
     {
@@ -3339,8 +3341,6 @@ static void get_firstlast_slab_ref(t_rotgrp *rotg, real mc[], int ref_firstindex
         last++;
     }
     erg->slab_last_ref  = last-1;
-
-    erg->slab_buffer = firststart - erg->slab_first_ref;
 }