Add FQ section in input

Author: robertodr

tests/input/CMakeLists.txt

@@ -11,6 +11,7 @@ file(
   COPY
     cpcm.inp
     diffuse.inp
+    fq.inp
     multipoles.inp
     restart.inp
     sharp.inp
@@ -138,3 +139,18 @@ add_Catch_test(
   DEPENDS
     parser_script-sharp
   )
+
+add_test(
+  NAME
+    parser_script-fq
+  COMMAND
+    ${PYTHON_EXECUTABLE} "-c" "from pcmsolver import parse_pcm_input; \
+     parsed = parse_pcm_input('fq.inp', write_out=True)"
+  WORKING_DIRECTORY
+    ${CMAKE_CURRENT_BINARY_DIR}
+  )
+set_tests_properties(parser_script-fq
+  PROPERTIES
+  LABELS "parser;parser_script"
+  ENVIRONMENT PYTHONPATH=${PROJECT_BINARY_DIR}/${CMAKE_INSTALL_LIBDIR}/${PYMOD_INSTALL_LIBDIR}:$ENV{PYTHONPATH}
+  )

tests/input/fq.inp

@@ -0,0 +1,21 @@
+UNITS = AU
+CAVITY
+{
+  TYPE = GEPOL
+  MODE = ATOMS
+  ATOMS = [1]
+  RADII = [1.2]
+}
+
+MEDIUM
+{
+  SOLVENT = WATER
+}
+
+FQ
+{
+  # X, Y, Z, CHI, ETA
+  FRAGMENTS = [0.0, 0.0, 0.0, 1.0, 2.0,
+               0.0, 0.0, 0.0, 1.0, 2.0]
+}
+

tools/pcmparser.py

@@ -358,8 +358,17 @@ def setup_keywords():
     charge_distribution.add_kw('DIPOLES', 'DBL_ARRAY')
     top.add_sect(charge_distribution)
 
-    return top
+    # FQ section
+    # Set a classical fluctuating charge force field
+    # No additional spheres will be generated.
+    fq = getkw.Section('FQ', callback = verify_fq)
+    # FQ force field
+    # Valid values: array of doubles in format [x, y, z, chi, eta]
+    fq.add_kw('FRAGMENTS', 'DBL_ARRAY')
+    # TODO: smearing parameters
+    top.add_sect(fq)
 
+    return top
 
 def verify_top(section):
     global isAngstrom, CODATAyear