fixed a bug in "interpolate_curve.py" (preventing scaling of coordina…

…tes correctly by the 2nd argument)
jewettaij · Apr 12, 2020 · 19dc506 · 19dc506
1 parent 1e47e0b
commit 19dc506
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Showing 5 changed files with 15 additions and 15 deletions.
diff --git a/doc/doc_genpoly_lt.md b/doc/doc_genpoly_lt.md
@@ -273,7 +273,7 @@ from the terminal) and a python library.  The former is documented below.
              arguments are integer offsets.  To point monomer i in the direction
              connecting it to the following monomer (i+1), use -dir-indices 0 1.
              arguments are integer offsets.  To point monomer i in the direction
-             connecting it to the previous monomer (i-1), use -dir-indices 0 -1.
+             connecting it to the previous monomer (i-1), use -dir-indices -1 0.
              (Note: If the -polymer-directions argument is used, and the current
              polymer has a direction of -1, the indices ia, ib will be flipped.)
 	     For circular polymers, the indices will be wrapped appropriately.

diff --git a/moltemplate/genpoly_lt.py b/moltemplate/genpoly_lt.py
@@ -585,9 +585,9 @@ def ChooseDirections(self, coords):
         else:
             for i in range(1, N - 1):
                 for d in range(0, 3):
-                    self.direction_vects[i][d] = coords[
-                        i + self.settings.dir_index_offsets[1]][d] - coords[
-                            i + self.settings.dir_index_offsets[0]][d]
+                    self.direction_vects[i][d] = (coords[i + self.settings.dir_index_offsets[1]][d]
+                                                  -
+                                                  coords[i + self.settings.dir_index_offsets[0]][d])
 
             for d in range(0, 3):
                 self.direction_vects[0][d] = coords[1][d] - coords[0][d]

diff --git a/moltemplate/interpolate_curve.py b/moltemplate/interpolate_curve.py
@@ -6,8 +6,8 @@
 # All rights reserved.
 
 g_program_name = __file__.split('/')[-1]  # = 'interpolate_curve.py'
-g_version_str = '0.3.0'
-g_date_str = '2019-12-12'
+g_version_str = '0.3.1'
+g_date_str = '2020-4-11'
 
 g_usage_str = """
 Usage:
@@ -355,13 +355,13 @@ def main():
 
                 if (i_new < n_new-1):
                     for d in range(0, g_dim):
-                        x_new[i_new][d] = scale*(x_orig[i_orig][d]
-                                                 +
-                                                 i_remainder*(x_orig[i_orig+1][d]-
-                                                              x_orig[i_orig][d]))
+                        x_new[i_new][d] = (x_orig[i_orig][d]
+                                           +
+                                           i_remainder*(x_orig[i_orig+1][d]-
+                                                        x_orig[i_orig][d]))
                 else:
                     for d in range(0, g_dim):
-                        x_new[i_new][d] = scale*x_orig[n_orig-1][d]
+                        x_new[i_new][d] = x_orig[n_orig-1][d]
 
         else:
             x_new = ResampleCurve(x_orig, n_new, spline_exponent_alpha)

diff --git a/moltemplate/scripts/moltemplate.sh b/moltemplate/scripts/moltemplate.sh
@@ -6,8 +6,8 @@
 # Copyright (c) 2013
 
 G_PROGRAM_NAME="moltemplate.sh"
-G_VERSION="2.17.3"
-G_DATE="2020-4-07"
+G_VERSION="2.17.4"
+G_DATE="2020-4-11"
 
 echo "${G_PROGRAM_NAME} v${G_VERSION} ${G_DATE}" >&2
 echo "" >&2

diff --git a/setup.py b/setup.py
@@ -45,9 +45,9 @@
 
   url='https://github.com/jewettaij/moltemplate',
 
-  download_url='https://github.com/jewettaij/moltemplate/archive/v2.17.3.zip',
+  download_url='https://github.com/jewettaij/moltemplate/archive/v2.17.4.zip',
 
-  version='2.17.3',
+  version='2.17.4',
 
   keywords=['simulation', 'LAMMPS', 'molecule editor', 'molecule builder',
             'ESPResSo'],