From 07844d92f76e2692a84eaf0c22341555626fd18c Mon Sep 17 00:00:00 2001 From: Harry Moffat Date: Thu, 22 Jun 2006 13:43:50 +0000 Subject: [PATCH] Added the diamond.xml file. It's now a prerequisite towards running the problem. --- test_problems/diamondSurf/.cvsignore | 1 - test_problems/diamondSurf/diamond.xml | 449 ++++++++++++++++++++++++++ 2 files changed, 449 insertions(+), 1 deletion(-) create mode 100644 test_problems/diamondSurf/diamond.xml diff --git a/test_problems/diamondSurf/.cvsignore b/test_problems/diamondSurf/.cvsignore index a3f944249..172469d3a 100644 --- a/test_problems/diamondSurf/.cvsignore +++ b/test_problems/diamondSurf/.cvsignore @@ -4,7 +4,6 @@ diff_test.out output.txt runDiamond ct2ctml.log -diamond.xml xml_diff_test.out .depends *.d diff --git a/test_problems/diamondSurf/diamond.xml b/test_problems/diamondSurf/diamond.xml new file mode 100644 index 000000000..812d61a8a --- /dev/null +++ b/test_problems/diamondSurf/diamond.xml @@ -0,0 +1,449 @@ + + + + + + + H C + H H2 CH3 CH4 + + 1200.0 + 2666.4473684210525 + H:0.002, H2:0.988, CH3:0.0002, CH4:0.01 + + + + + + + + + H C + C(d) + + 3.52 + + + + + + + + H C + c6HH c6H* c6*H c6** c6HM c6HM* c6*M c6B + + + 1200.0 + c6H*:0.1, c6HH:0.9 + + + 3e-09 + + + + gas diamond + + + + + + + + C:1 + + + 298.14999999999998 + 0.0 + 0.0 + 0.0 + + + + + + + H:1 + + + 298.14999999999998 + 51.700000000000003 + 19.5 + 0.0 + + + + + + + H:1 + + + 298.14999999999998 + 46.100000000000001 + 19.899999999999999 + 0.0 + + + + + + + H:2 + + + 298.14999999999998 + 11.4 + 21.0 + 0.0 + + + + + + + H:4 C:1 + + + 298.14999999999998 + 26.899999999999999 + 40.299999999999997 + 0.0 + + + + + + + H:3 C:1 + + + 298.14999999999998 + 65.799999999999997 + 40.100000000000001 + 0.0 + + + + + + + H:3 C:1 + + + 298.14999999999998 + 53.299999999999997 + 38.899999999999999 + 0.0 + + + + + + + C:0 + + + 298.14999999999998 + 90.0 + 18.399999999999999 + 0.0 + + + + + + + H:2 C:1 + + + 298.14999999999998 + 40.899999999999999 + 26.899999999999999 + 0.0 + + + + + + + + + c6HH + H [=] c6H* + H2 + + + 1.300000E+11 + 0.0 + 7.300000 + + + H:1 c6HH:1.0 + H2:1 c6H*:1.0 + + + + + c6H* + H [=] c6HH + + + 1.000000E+10 + 0.0 + 0.000000 + + + c6H*:1.0 H:1 + c6HH:1.0 + + + + + c6H* + CH3 [=] c6HM + + + 5.000000E+09 + 0.0 + 0.000000 + + + c6H*:1.0 CH3:1 + c6HM:1.0 + + + + + c6HM + H [=] c6*M + H2 + + + 1.300000E+11 + 0.0 + 7.300000 + + + H:1 c6HM:1.0 + H2:1 c6*M:1.0 + + + + + c6*M + H [=] c6HM + + + 1.000000E+10 + 0.0 + 0.000000 + + + H:1 c6*M:1.0 + c6HM:1.0 + + + + + c6HM + H [=] c6HM* + H2 + + + 2.800000E+04 + 0.0 + 7.700000 + + + H:1 c6HM:1.0 + H2:1 c6HM*:1.0 + + + + + c6HM* + H [=] c6HM + + + 1.000000E+10 + 0.0 + 0.000000 + + + c6HM*:1.0 H:1 + c6HM:1.0 + + + + + c6HM* [=] c6*M + + + 1.000000E+08 + 0.0 + 0.000000 + + + c6HM*:1.0 + c6*M:1.0 + + + + + c6HM* + H [=] c6H* + CH3 + + + 3.000000E+10 + 0.0 + 0.000000 + + + c6HM*:1.0 H:1 + c6H*:1.0 CH3:1 + + + + + c6HM* + H [=] c6B + H2 + + + 1.300000E+11 + 0.0 + 7.300000 + + + c6HM*:1.0 H:1 + H2:1 c6B:1.0 + + + + + c6*M + H [=] c6B + H2 + + + 2.800000E+04 + 2.0 + 7.700000 + + + H:1 c6*M:1.0 + H2:1 c6B:1.0 + + + + + c6HH + H [=] c6*H + H2 + + + 1.300000E+11 + 0.0 + 7.300000 + + + H:1 c6HH:1.0 + H2:1 c6*H:1.0 + + + + + c6*H + H [=] c6HH + + + 1.000000E+10 + 0.0 + 0.000000 + + + c6*H:1.0 H:1 + c6HH:1.0 + + + + + c6H* + H [=] c6** + H2 + + + 1.300000E+11 + 0.0 + 7.300000 + + + c6H*:1.0 H:1 + H2:1 c6**:1.0 + + + + + c6** + H [=] c6H* + + + 1.000000E+10 + 0.0 + 0.000000 + + + H:1 c6**:1.0 + c6H*:1.0 + + + + + c6*H + H [=] c6** + H2 + + + 4.500000E+03 + 2.0 + 5.000000 + + + c6*H:1.0 H:1 + H2:1 c6**:1.0 + + + + + c6** + H [=] c6*H + + + 1.000000E+10 + 0.0 + 0.000000 + + + H:1 c6**:1.0 + c6*H:1.0 + + + + + c6** + CH3 [=] c6*M + + + 5.000000E+09 + 0.0 + 0.000000 + + + CH3:1 c6**:1.0 + c6*M:1.0 + + + + + c6H* [=] c6*H + + + 1.000000E+08 + 0.0 + 0.000000 + + + c6H*:1.0 + c6*H:1.0 + + + + + c6B [=] c6HH + C(d) + + + 1.000000E+09 + 0.0 + 0.000000 + + + c6B:1.0 + C(d):1 c6HH:1.0 + + +