First bit of Crystal

1 files changed, 104 insertions, 0 deletions

diff --git a/libcrystfel/src/crystal.c b/libcrystfel/src/crystal.c
new file mode 100644
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+++ b/libcrystfel/src/crystal.c
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+/*
+ * crystal.c
+ *
+ * A class representing a single crystal
+ *
+ * Copyright © 2013 Deutsches Elektronen-Synchrotron DESY,
+ *                  a research centre of the Helmholtz Association.
+ *
+ * Authors:
+ *   2013 Thomas White <taw@physics.org>
+ *
+ * This file is part of CrystFEL.
+ *
+ * CrystFEL is free software: you can redistribute it and/or modify
+ * it under the terms of the GNU General Public License as published by
+ * the Free Software Foundation, either version 3 of the License, or
+ * (at your option) any later version.
+ *
+ * CrystFEL is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+ * GNU General Public License for more details.
+ *
+ * You should have received a copy of the GNU General Public License
+ * along with CrystFEL.  If not, see <http://www.gnu.org/licenses/>.
+ *
+ */
+
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "crystal.h"
+#include "utils.h"
+
+
+/**
+ * SECTION:crystal
+ * @short_description: Crystal
+ * @title: Crystal
+ * @section_id:
+ * @see_also:
+ * @include: "crystal.h"
+ * @Image:
+ *
+ * This structure represents a single crystal.
+ */
+
+
+struct _crystal
+{
+	/* Information about the crystal */
+	UnitCell                *indexed_cell;
+	UnitCell                *candidate_cells[MAX_CELL_CANDIDATES];
+	int                     ncells;
+	double                  m;  /* Mosaicity in radians */
+	double                  osf;
+	double                  profile_radius;
+	int                     pr_dud;
+	double                  diffracting_resolution;
+
+	/* Integrated (or about-to-be-integrated) reflections */
+	RefList                 *reflections;
+	long long int           n_saturated;  /* Number of overloads */
+};
+
+
+/************************** Setters and Constructors **************************/
+
+
+/**
+ * crystal_new:
+ *
+ * Create a new %Crystal.
+ *
+ * Returns: the new unit cell, or NULL on failure.
+ *
+ */
+Crystal *crystal_new()
+{
+	Crystal *cryst;
+
+	cryst = malloc(sizeof(Crystal));
+	if ( cryst == NULL ) return NULL;
+
+	return cryst;
+}
+
+
+/**
+ * crystal_free:
+ * @cryst: A %Crystal to free.
+ *
+ * Frees a %Crystal, and all internal resources concerning that crystal.
+ *
+ */
+void crystal_free(UnitCell *cryst)
+{
+	if ( cryst == NULL ) return;
+	free(crysta);
+}
+
+
+/********************************** Getters ***********************************/