From a857aed262f8f7056db0af00203f90ab5bce1dc8 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= <heninj@gmail.com>
Date: Wed, 16 Jan 2019 12:56:42 +0100
Subject: [PATCH] More checks on PBCs, bump version to 1.3

---
 Makefile     | 15 +++++++++------
 pkgIndex.tcl | 12 ------------
 qwrap.cpp    | 14 +++++++++++---
 3 files changed, 20 insertions(+), 21 deletions(-)
 delete mode 100644 pkgIndex.tcl

diff --git a/Makefile b/Makefile
index ba11900..4a81b53 100644
--- a/Makefile
+++ b/Makefile
@@ -1,23 +1,26 @@
 
-VERSION=1.2
-TCLINC=/usr/include/tcl
+VERSION=1.3
+TCLINC=/usr/include/tcl8.6
 PLUGINDIR=${HOME}/lib/vmd/plugins/LINUXAMD64/tcl
 
 CPP=g++
 #CPPFLAGS=-fpic -g -I${TCLINC}
-CPPFLAGS=-fpic -O3 -I${TCLINC}
+CPPFLAGS=-fpic -O3 -I${TCLINC} -DVERSION=\"${VERSION}\"
 
-all: qwrap.so qwrap.tar.gz
+all: qwrap.so pkgIndex.tcl
 
 qwrap.so: qwrap.o
 	$(CPP) -shared qwrap.o -o qwrap.so 
 
-qwrap.tar.gz: qwrap.cpp Makefile
+qwrap.tar.gz: qwrap.cpp Makefile pkgIndex.tcl
 	tar czf qwrap${VERSION}.tar.gz qwrap.cpp Makefile pkgIndex.tcl
 
+pkgIndex.tcl: qwrap.so
+	tclsh mkindex.tcl
+
 clean:
 	rm *.o *.so *.tar.gz
 
-install:
+install: all
 	mkdir -p ${PLUGINDIR}/qwrap${VERSION} && \
 		rsync -av qwrap.so pkgIndex.tcl ${PLUGINDIR}/qwrap${VERSION}/. 
diff --git a/pkgIndex.tcl b/pkgIndex.tcl
deleted file mode 100644
index 7c926eb..0000000
--- a/pkgIndex.tcl
+++ /dev/null
@@ -1,12 +0,0 @@
-# Tcl package index file, version 1.1
-# This file is generated by the "pkg_mkIndex" command
-# and sourced either when an application starts up or
-# by a "package unknown" script.  It invokes the
-# "package ifneeded" command to set up package-related
-# information so that packages will be loaded automatically
-# in response to "package require" commands.  When this
-# script is sourced, the variable $dir must contain the
-# full path name of this file's directory.
-
-package ifneeded qwrap 1.2 [list load [file join $dir qwrap.so ]]
-
diff --git a/qwrap.cpp b/qwrap.cpp
index 0bc6686..9cdb7d9 100644
--- a/qwrap.cpp
+++ b/qwrap.cpp
@@ -337,17 +337,25 @@ static int do_qwrap(ClientData data, Tcl_Interp *interp, int argc, Tcl_Obj * con
     // except if unwrapping and at first frame, then it's not needed
 
     if (!(unwrap && frame == first_frame)) {
-      Tcl_Obj *get_abc = Tcl_ObjPrintf ("molinfo top get {a b c}");
+      Tcl_Obj *get_abc = Tcl_ObjPrintf ("molinfo top get {a b c alpha beta gamma}");
       result = Tcl_EvalObjEx(interp, get_abc, TCL_EVAL_DIRECT);
       if (result != TCL_OK) { return TCL_ERROR; }
 
       object = Tcl_GetObjResult(interp);
       {
       int num = parse_vector(object, PBC, interp); 
-        if (num != 3 || PBC[0]*PBC[1]*PBC[2] == 0.0) {
+        if (num != 6) {
           Tcl_SetResult(interp, (char *) "qwrap: error parsing PBC", TCL_STATIC);
           return TCL_ERROR;
         }
+        if (PBC[0]*PBC[1]*PBC[2] == 0.0) {
+          Tcl_SetResult(interp, (char *) "qwrap: error: at least one PBC box length is zero", TCL_STATIC);
+          return TCL_ERROR;
+        }
+        if (PBC[3] != 90. || PBC[4] != 90. || PBC[5] != 90.) {
+          Tcl_SetResult(interp, (char *) "qwrap: non-orthorhombic cell detected, unsupported by qwrap; use PbcTools for this system", TCL_STATIC);
+          return TCL_ERROR;
+        }
       }
     }
 
@@ -499,7 +507,7 @@ extern "C" {
                     (ClientData) NULL, (Tcl_CmdDeleteProc *) NULL);
     Tcl_CreateObjCommand(interp, "qunwrap", obj_qunwrap,
                     (ClientData) NULL, (Tcl_CmdDeleteProc *) NULL);
-    Tcl_EvalEx(interp, "package provide qwrap 1.2", -1, 0);
+    Tcl_EvalEx(interp, "package provide qwrap " VERSION, -1, 0);
     return TCL_OK;
   }
 }