Fixed - ato filter was not writing out atomic patterns correctly.

trisyoungs · Dec 3, 2013 · a316316 · a316316
1 parent 0d8d9ca
commit a316316
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Showing 7 changed files with 13 additions and 11 deletions.
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -4,7 +4,7 @@ project(Aten)
 set(DESCRIPTION "Aten - Atomic configuration builder and editor")
 set(AUTHOR "Tristan Youngs")
 set(VERSION_MAJOR "1")
-set(VERSION_MINOR "854")
+set(VERSION_MINOR "855")
 set(VERSION_PATCH "1")
 
 set(CMAKE_BUILD_TYPE "Release")

diff --git a/aten.spec b/aten.spec
@@ -4,7 +4,7 @@
 # Name, brief description, and version 
 Summary: Aten - Atomic configuration builder and editor
 Name: %{shortname}
-Version: 1.854
+Version: 1.855
 Release: 1
 License: GPL
 %define fullname %{name}-%{version}

diff --git a/configure.ac b/configure.ac
@@ -3,7 +3,7 @@
 AC_PREREQ(2.60)
 
 # Set program name, version, bug-address and source directory
-m4_define([ATEN_VERSION],[1.854])
+m4_define([ATEN_VERSION],[1.855])
 AC_INIT(aten,ATEN_VERSION,[email protected])
 AC_CONFIG_SRCDIR([src/main.cpp])
 

diff --git a/data/filters/ato b/data/filters/ato
@@ -377,6 +377,7 @@ filter(type="exportmodel",name="EPSR ATO File", nickname="ato", extension="ato",
 				writeLineF(" %5i\n", nrot);
 				writeLineF("%s", rotText);
 			}
+			else writeLineF("   %-2i\n", 0);
 		}
 	}
 

diff --git a/extra/aten.dsc b/extra/aten.dsc
@@ -1,9 +1,9 @@
 Format: 1.0
 Source: aten
-Version: 1.854
+Version: 1.855
 Binary: aten
 Maintainer: Tristan Youngs <[email protected]>
 Architecture: any
 Build-Depends: debhelper (>= 4.1.16), libqt4-dev | libqt4-core, libqt4-opengl-dev, libreadline5-dev | libreadline-dev, libgl1-mesa-dev, pkgconfig | pkg-config, libncurses5
 Files: 
- c9261a9523963a7d298046de12c9b803 4307358 aten-1.854.tar.gz
+ c9261a9523963a7d298046de12c9b803 4307358 aten-1.855.tar.gz
diff --git a/src/ff/expression.cpp b/src/ff/expression.cpp
@@ -394,17 +394,18 @@ bool Pattern::createExpression(bool vdwOnly, bool allowDummy)
 			else msg.print("... Found parameters for %i angles (%i dummy terms), %i with corresponding Urey-Bradley definitions.\n", angles_.nItems(), nDummyAngles, nUreyBradleys);
 		}
 		else msg.print("... Missing parameters for %i of %i angles.\n", iangles, angles_.nItems());
-		// Torsions
-		if (torsions_.nItems() != nTorsions)
+		// Torsions - impropers may have been added to the list, so subtract this number in the check
+		if ((torsions_.nItems()-nImpropers) != nTorsions)
 		{
+			msg.print("NIMPROPERS = %i\n", nImpropers);
 			msg.print("...INTERNAL ERROR: expected %i torsions, found %i\n", nTorsions, torsions_.nItems());
 			incomplete_ = TRUE;
 		}
 		else if (torsions_.nItems() == 0) msg.print("... No torsions in model.\n");
 		else if (itorsions == 0)
 		{
-			if (nDummyTorsions == 0) msg.print("... Found parameters for %i torsions.\n", torsions_.nItems());
-			else msg.print("... Found parameters for %i torsions (%i dummy terms).\n", torsions_.nItems(), nDummyTorsions);
+			if (nDummyTorsions == 0) msg.print("... Found parameters for %i torsions.\n", torsions_.nItems()-nImpropers);
+			else msg.print("... Found parameters for %i torsions (%i dummy terms).\n", torsions_.nItems()-nImpropers, nDummyTorsions);
 		}
 		else msg.print("... Missing parameters for %i of %i torsions.\n", itorsions, torsions_.nItems());
 		// Impropers

diff --git a/src/main/version.h b/src/main/version.h
@@ -22,8 +22,8 @@
 #ifndef ATEN_VERSION_H
 #define ATEN_VERSION_H
 
-#define ATENVERSION "1.854"
-#define ATENREVISION "1854"
+#define ATENVERSION "1.855"
+#define ATENREVISION "1855"
 #define ATENDATE "Thu 28 Jun - 13:36"
 #define ATENURL "http://aten.googlecode.com/svn/trunk"
-Original file line number
+Diff line change
@@ Expand Up @@
     				writeLineF(" %5i\n", nrot);
     				writeLineF("%s", rotText);
     			}
+    			else writeLineF("   %-2i\n", 0);
     		}
     	}
@@ Expand Down @@