added quasi constructor functions for cell/details (#31)

sets sensible default values, for poor souls binding yaehmop
greglandrum · Feb 15, 2019 · 0938879 · 0938879
1 parent afa908e
commit 0938879
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Showing 4 changed files with 40 additions and 50 deletions.
diff --git a/tightbind/driver.c b/tightbind/driver.c
@@ -35,6 +35,40 @@ OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 // For booleans
 #include "stdbool.h"
 
+void set_details_defaults(details)
+     detail_type *details;
+  /* Set defaults struct to default options, ie off*/
+{
+  details->walsh_details.num_steps = 1;
+  details->walsh_details.num_vars = 0;
+  details->use_symmetry = 0;
+  details->find_princ_axes = 0;
+  details->vary_zeta = 0;
+  details->avg_props = 0;
+  details->just_geom = 0;
+  details->dump_overlap = 0;
+  details->dump_hamil = 0;
+  details->sparsify_value = 0.0;
+  details->Execution_Mode = FAT;
+  details->the_const = THE_CONST;
+  details->weighted_Hij = 1;
+  details->eval_electrostat = 0;
+  details->close_nn_contact = NN_DISTANCE;
+  details->symm_tol = SYMM_TOL;
+  details->muller_mix = MULLER_MIX_DEF;
+  details->muller_E_tol = MULLER_E_TOL_DEF;
+  details->muller_Z_tol = MULLER_Z_TOL_DEF;
+  details->num_moments = 4;
+  details->line_width = 80;
+  details->k_offset = K_OFFSET;
+}
+void set_cell_defaults(cell)
+     cell_type *cell;
+{
+  cell->equiv_atoms = 0;
+  cell->charge = -1000.0;
+}
+
 void inner_wrapper(char *file_name, bool use_stdin_stdout){
   char temp_file_name[500],err_string[500];
   FILE *temp_file;

diff --git a/tightbind/fileio.c b/tightbind/fileio.c
@@ -1533,34 +1533,11 @@ void read_inputfile(cell,details,name,num_orbs,orbital_lookup_table,the_file,
   /*******
     initialize some variables
     ********/
-  details->walsh_details.num_steps = 1;
-  details->walsh_details.num_vars = 0;
-  details->use_symmetry = 0;
-  details->find_princ_axes = 0;
-  details->vary_zeta = 0;
-  details->avg_props = 0;
-  details->just_geom = 0;
-  details->dump_overlap = 0;
-  details->dump_hamil = 0;
-  details->sparsify_value = 0.0;
+  set_details_defaults(details);
+  set_cell_defaults(cell);
   got_params = 0;
   got_muller_params = 0;
   got_geom = 0;
-  details->Execution_Mode = FAT;
-  details->the_const = THE_CONST;
-  details->weighted_Hij = 1;
-  details->eval_electrostat = 0;
-  details->close_nn_contact = NN_DISTANCE;
-  details->symm_tol = SYMM_TOL;
-  details->muller_mix = MULLER_MIX_DEF;
-  details->muller_E_tol = MULLER_E_TOL_DEF;
-  details->muller_Z_tol = MULLER_Z_TOL_DEF;
-  details->num_moments = 4;
-  details->line_width = 80;
-  details->k_offset = K_OFFSET;
-  cell->equiv_atoms = 0;
-
-  cell->charge = -1000.0;
 
   /***************
 

diff --git a/tightbind/prototypes.h b/tightbind/prototypes.h
@@ -349,6 +349,8 @@ extern void gen_k_point_mesh PROTO((point_type * *points, int num_per_vect[3],
                                     real offset));
 extern void automagic_k_points PROTO((detail_type * details, cell_type *cell));
 
+extern void set_details_defaults PROTO((detail_type*));
+extern void set_cell_defaults PROTO((cell_type*));
 extern void run_bind PROTO((char *, bool, char *));
 extern void run_eht PROTO((FILE *));
 

diff --git a/tightbind/test_driver.c b/tightbind/test_driver.c
@@ -52,34 +52,11 @@ void main(int argc, char **argv){
   /*******
     initialize some variables
     ********/
-  details->walsh_details.num_steps = 1;
-  details->walsh_details.num_vars = 0;
-  details->use_symmetry = 0;
-  details->find_princ_axes = 0;
-  details->vary_zeta = 0;
-  details->avg_props = 0;
-  details->just_geom = 0;
-  details->dump_overlap = 0;
-  details->dump_hamil = 0;
-  details->sparsify_value = 0.0;
-  details->Execution_Mode = FAT;
-  details->the_const = THE_CONST;
-  details->weighted_Hij = 1;
-  details->eval_electrostat = 0;
-  details->close_nn_contact = NN_DISTANCE;
-  details->symm_tol = SYMM_TOL;
-  details->muller_mix = MULLER_MIX_DEF;
-  details->muller_E_tol = MULLER_E_TOL_DEF;
-  details->muller_Z_tol = MULLER_Z_TOL_DEF;
-  details->num_moments = 4;
-  details->line_width = 80;
-  details->k_offset = K_OFFSET;
-  unit_cell->equiv_atoms = 0;
-
+  set_details_defaults(details);
+  set_cell_defaults(unit_cell);
 
   safe_strcpy(details->title,"test job");
 
-
   // molecular calculation
   details->Execution_Mode = MOLECULAR;
   details->num_KPOINTS = 1;