Moved gromacs module from mdevaluate to pygmx

pygmx/gromacs/coordinates.pyx

@@ -0,0 +1,47 @@
+# distutils: sources = mdevaluate/gromacs/compression.c
+
+from cython cimport view
+from array import array
+import numpy as np
+cimport numpy as np
+
+
+cdef extern from "compression.h":
+    int xdrfile_decompress_coord_float(float     *coordinates,
+                                   int       size,
+                                   float     precision,
+                                   int       minint[3],
+                                   int       maxint[3],
+                                   int       smallidx,
+                                   char *    compressed_blob,
+                                   size_t    blob_len,
+                                   size_t *  readed_len)
+
+
+def decompress(int size, float precision, minint, maxint, int smallidx, bytes blob):
+     
+    assert len(minint) == 3
+    assert len(maxint) == 3
+    
+    cdef int minints[3]
+    cdef int maxints[3]
+    
+    for i in range(3):
+        minints[i] = minint[i]
+        maxints[i] = maxint[i]
+    
+    
+    cdef np.ndarray[float, ndim=2] coordinates = np.empty((size,3), dtype=np.float32)
+    cdef size_t readed
+    
+    xdrfile_decompress_coord_float(
+        <float *>coordinates.data, 
+        size, 
+        precision,
+        maxints,
+        minints, 
+        smallidx, 
+        blob,
+        len(blob),
+        &readed)
+    return coordinates