Merge pull request #186 from ludwig-cf/develop

Release 0.17.0

Author: kevinstratford

CHANGES.md

@@ -1,6 +1,27 @@
 
 ### Changes
 
+version 0.17.0
+
+- add liquid crystal anchoring "fd_gradient_calculation s7_anchoring"
+  - this is a replcement for "3d_7pt_fluid" and does a slightly better
+    job at the edges and corners by using a consistent surface normal.
+    The anchoring properties are now specifed in a slightly different
+    way.
+  - For walls, see https://ludwig.epcc.ed.ac.uk/inputs/walls.html
+  - For colloids, see https://ludwig.epcc.ed.ac.uk/inputs/colloid.html
+
+  - The existing fd_gradient_calculation 3d_7pt_solid is retained, and
+    existing input keys for anchoring will be recognised.
+
+- add option for rectilinear grid format vtk output "extract -l"
+- add option for 2d random nematic "lc_q_initialisation random_xy"
+
+- A functional AMD GPU version is now available using HIP.
+  - See https://ludwig.epcc.ed.ac.uk/building/index.html
+
+- Various minor improvements
+
 version 0.16.1
 
 - And get the version number right!

docs/liquidcrystal.tex

@@ -330,7 +330,7 @@ \subsection{Dynamics}
 
 \begin{equation}
 \partial_t Q_{\alpha\beta} + \partial_\gamma (u_\gamma Q_{\alpha\beta})
-+ S_{\alpha\beta}(W_{\alpha\beta}, Q_{\alpha\beta}) = -\Gamma  H_{\alpha\beta}.
++ S_{\alpha\beta}(W_{\alpha\beta}, Q_{\alpha\beta}) = \Gamma  H_{\alpha\beta}.
 \label{equation-lc-beris-edwards}
 \end{equation}
 This relates the time rate of change of the order parameter to terms

src/blue_phase.h

@@ -2,10 +2,13 @@
  *
  *  fe_lc.h
  *
+ *  This file name is a bit of a misnomer. It's for any LC type, not
+ *  just blue phases.
+ *
  *  Edinburgh Soft Matter and Statistical Physics Group and
  *  Edinburgh Parallel Computing Centre
  *
- *  (c) 2010-2020 The University of Edinburgh
+ *  (c) 2010-2022 The University of Edinburgh
  *
  *  Contributing authors:
  *    Kevin Stratford (kevin@epcc.ed.ac.uk)
@@ -26,6 +29,8 @@
 #include "field_grad.h"
 #include "io_harness.h"
 
+#include "lc_anchoring.h"
+
 typedef struct fe_lc_s fe_lc_t;
 typedef struct fe_lc_param_s fe_lc_param_t;
 
@@ -66,22 +71,17 @@ struct fe_lc_param_s {
   double w2_coll;                         /* Second anchoring parameter */
   double w1_wall;
   double w2_wall;
-  double nfix[3];                         /* Fixed anchoring orientation */
 
+  double nfix[3];                         /* Fixed anchoring orientation */
   int anchoring_coll;                     /* Colloids anchoring type */
   int anchoring_wall;                     /* Wall anchoring type */
   int is_redshift_updated;                /* Switch */
   int is_active;                          /* Switch for active fluid */
-};
 
-/* Surface anchoring types */
-enum lc_anchoring_enum {LC_ANCHORING_PLANAR = 0,
-			LC_ANCHORING_NORMAL, 
-			LC_ANCHORING_FIXED,
-			LC_ANCHORING_TYPES /* Last entry */
+  lc_anchoring_param_t coll;              /* Anchoring parameters (colloids) */
+  lc_anchoring_param_t wall;              /* Anchoring parameters (wall) */
 };
 
-
 __host__ int fe_lc_create(pe_t * pe, cs_t * cs, lees_edw_t * le,
 			  field_t * q, field_grad_t * dq, fe_lc_t ** fe);
 __host__ int fe_lc_free(fe_lc_t * fe);

src/blue_phase_init.c

@@ -1215,6 +1215,59 @@ int blue_phase_random_q_init(cs_t * cs, fe_lc_param_t * param, field_t * fq) {
   return 0;
 }
 
+/*****************************************************************************
+ *
+ *  blue_phase_random_q_2d
+ *
+ *  Set a decomposition-independent random initial Q tensor in
+ *  two dimensions (x,y).
+ *
+ *****************************************************************************/
+
+int blue_phase_random_q_2d(cs_t * cs, fe_lc_param_t * param, field_t * fq) {
+
+  int seed = DEFAULT_SEED;
+  int nlocal[3] = {0};
+
+  noise_t * rng = NULL;
+  PI_DOUBLE(pi);
+
+  assert(fq);
+
+  cs_nlocal(cs, nlocal);
+
+  noise_create(fq->pe, cs, &rng);
+  noise_init(rng, seed);
+
+  for (int ic = 1; ic <= nlocal[X]; ic++) {
+    for (int jc = 1; jc <= nlocal[Y]; jc++) {
+      for (int kc = 1; kc <= nlocal[Z]; kc++) {
+
+	int index = cs_index(cs, ic, jc, kc);
+	double ran1 = 0.0;
+	double phase1 = 0.0;
+	double n[3] = {0};
+	double q[3][3] = {0};
+
+	noise_uniform_double_reap(rng, index, &ran1);
+
+	phase1 = 2.0*pi*(0.5 - ran1);
+
+	n[X] = cos(phase1);
+	n[Y] = sin(phase1);
+	n[Z] = 0.0;
+
+	fe_lc_q_uniaxial(param, n, q);
+	field_tensor_set(fq, index, q);
+      }
+    }
+  }
+
+  noise_free(rng);
+
+  return 0;
+}
+
 /*****************************************************************************
  *
  *  blue_phase_random_q_rectangle

src/blue_phase_init.h

@@ -5,7 +5,7 @@
  *  Edinburgh Soft Matter and Statistical Physics Group and
  *  Edinburgh Parallel Computing Centre
  *
- *  (c) 2010-2021 The University of Edinburgh
+ *  (c) 2010-2022 The University of Edinburgh
  *
  *  Contributing authors:
  *  Oliver Henrich (o.henrich@ucl.ac.uk) wrote most of these.
@@ -39,6 +39,7 @@ int lc_active_nematic_init_q2d(cs_t * cs, fe_lc_param_t * param, field_t * q,
 int blue_phase_chi_edge(cs_t * cs, fe_lc_param_t * param, field_t * fq, int n,
 			double z0, double x0);
 int blue_phase_random_q_init(cs_t * cs, fe_lc_param_t * param, field_t * fq);
+int blue_phase_random_q_2d(cs_t * cs, fe_lc_param_t * param, field_t * fq);
 int blue_phase_random_q_rectangle(cs_t * cs, fe_lc_param_t * param,
 				  field_t * q, int rmin[3], int rmax[3]);
 int blue_phase_cf1_init(cs_t * cs, fe_lc_param_t * param, field_t * fq, int axis);