diff --git a/tools/msi2lmp/test/reference/benzene-class1.data b/tools/msi2lmp/test/reference/benzene-class1.data new file mode 100644 index 0000000000000000000000000000000000000000..c809b95fdf0861cf390dbeec82282e1dfba3bf41 --- /dev/null +++ b/tools/msi2lmp/test/reference/benzene-class1.data @@ -0,0 +1,135 @@ +LAMMPS data file from msi2lmp v3.8 for benzene-class1 + + 12 atoms + 12 bonds + 18 angles + 24 dihedrals + 6 impropers + + 2 atom types + 2 bond types + 2 angle types + 3 dihedral types + 1 improper types + + -0.014180000 9.985820000 xlo xhi + -0.000000000 10.000000000 ylo yhi + -10.000000000 0.000000000 zlo zhi + +Masses + + 1 1.007970 + 2 12.011150 + +Pair Coeffs + + 1 0.0380000011 2.4499714540 + 2 0.1479999981 3.6170487995 + +Bond Coeffs + + 1 363.4164 1.0800 + 2 480.0000 1.3400 + +Angle Coeffs + + 1 37.0000 120.0000 + 2 90.0000 120.0000 + +Dihedral Coeffs + + 1 3.0000 -1 2 + 2 3.0000 -1 2 + 3 3.0000 -1 2 + +Improper Coeffs + + 1 0.3700 -1 2 + +Atoms + + 1 1 1 0.102000 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impropers +1 improper types + +-1.4180000000000000e-02 9.9858200000000004e+00 xlo xhi +-0.0000000000000000e+00 1.0000000000000000e+01 ylo yhi +-1.0000000000000000e+01 0.0000000000000000e+00 zlo zhi + +Masses + +1 1.00797 +2 12.0112 + +Pair Coeffs + +1 0.038 2.44997 +2 0.148 3.61705 + +Bond Coeffs + +1 363.416 1.08 +2 480 1.34 + +Angle Coeffs + +1 37 120 +2 90 120 + +Dihedral Coeffs + +1 3 -1 2 +2 3 -1 2 +3 3 -1 2 + +Improper Coeffs + +1 0.37 -1 2 + +Atoms + +1 1 1 1.0199999999999999e-01 2.5322412470592841e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0 +2 1 2 -1.0199999999999999e-01 3.6267757821623108e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0 +3 1 2 -1.0199999999999999e-01 4.3062979260545999e+00 6.1769792165387623e+00 -5.0000000000000000e+00 0 0 0 +4 1 2 -1.0199999999999999e-01 5.6653420739454008e+00 6.1769792165387623e+00 -5.0000000000000000e+00 0 0 0 +5 1 2 -1.0199999999999999e-01 6.3448642178376886e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0 +6 1 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0.0000000000000000e+00 0.0000000000000000e+00 +5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 +2 2 2 3 +3 2 2 7 +4 2 3 4 +5 2 4 5 +6 2 5 6 +7 2 6 7 +8 1 8 5 +9 1 9 3 +10 1 10 4 +11 1 11 6 +12 1 12 7 + +Angles + +1 1 1 2 3 +2 1 1 2 7 +3 2 3 2 7 +4 2 2 3 4 +5 1 9 3 2 +6 1 9 3 4 +7 2 3 4 5 +8 1 10 4 3 +9 1 10 4 5 +10 1 8 5 4 +11 2 4 5 6 +12 1 8 5 6 +13 2 5 6 7 +14 1 11 6 5 +15 1 11 6 7 +16 2 2 7 6 +17 1 12 7 2 +18 1 12 7 6 + +Dihedrals + +1 1 1 2 3 4 +2 2 1 2 3 9 +3 3 7 2 3 4 +4 1 1 2 7 6 +5 2 1 2 7 12 +6 3 3 2 7 6 +7 1 9 3 2 7 +8 3 2 3 4 5 +9 1 9 3 4 5 +10 2 9 3 4 10 +11 1 10 4 3 2 +12 3 3 4 5 6 +13 2 10 4 5 8 +14 1 10 4 5 6 +15 1 8 5 4 3 +16 3 4 5 6 7 +17 1 8 5 6 7 +18 2 8 5 6 11 +19 1 11 6 5 4 +20 3 5 6 7 2 +21 1 11 6 7 2 +22 2 11 6 7 12 +23 1 12 7 2 3 +24 1 12 7 6 5 + +Impropers + +1 1 1 2 3 7 +2 1 9 3 4 2 +3 1 10 4 5 3 +4 1 8 5 4 6 +5 1 11 6 7 5 +6 1 12 7 6 2 diff --git a/tools/msi2lmp/test/reference/benzene-class1.data3 b/tools/msi2lmp/test/reference/benzene-class1.data3 new file mode 100644 index 0000000000000000000000000000000000000000..ed9da1289e3e1adeff303ad85234bdfe067f6e33 --- /dev/null +++ b/tools/msi2lmp/test/reference/benzene-class1.data3 @@ -0,0 +1,135 @@ +LAMMPS data file from msi2lmp v3.8 for benzene-class1 + + 12 atoms + 12 bonds + 18 angles + 24 dihedrals + 6 impropers + + 2 atom types + 2 bond types + 2 angle types + 3 dihedral types + 1 improper types + + -0.014180000 9.985820000 xlo xhi + -0.000000000 10.000000000 ylo yhi + -10.000000000 0.000000000 zlo zhi + +Masses + + 1 1.007970 + 2 12.011150 + +Pair Coeffs + + 1 0.0380000011 2.4499714540 + 2 0.1479999981 3.6170487995 + +Bond Coeffs + + 1 363.4164 1.0800 + 2 480.0000 1.3400 + +Angle Coeffs + + 1 37.0000 120.0000 + 2 90.0000 120.0000 + +Dihedral Coeffs + + 1 3.0000 -1 2 + 2 3.0000 -1 2 + 3 3.0000 -1 2 + +Improper Coeffs + + 1 0.3700 -1 2 + +Atoms + + 1 1 1 0.102000 2.500000000 5.000000000 -5.000000000 + 2 1 2 -0.102000 3.594720000 5.000000000 -5.000000000 + 3 1 2 -0.102000 4.290270000 6.204730000 -5.000000000 + 4 1 2 -0.102000 5.681370000 6.204730000 -5.000000000 + 5 1 2 -0.102000 6.376920000 5.000000000 -5.000000000 + 6 1 2 -0.102000 5.681370000 3.795270000 -5.000000000 + 7 1 2 -0.102000 4.290270000 3.795270000 -5.000000000 + 8 1 1 0.102000 7.471640000 5.000000000 -5.000000000 + 9 1 1 0.102000 3.742910000 7.152785000 -5.000000000 + 10 1 1 0.102000 6.228730000 7.152785000 -5.000000000 + 11 1 1 0.102000 6.228730000 2.847215000 -5.000000000 + 12 1 1 0.102000 3.742910000 2.847215000 -5.000000000 + +Bonds + + 1 1 1 2 + 2 2 2 3 + 3 2 2 7 + 4 2 3 4 + 5 1 9 3 + 6 2 4 5 + 7 1 10 4 + 8 1 8 5 + 9 2 5 6 + 10 2 6 7 + 11 1 11 6 + 12 1 12 7 + +Angles + + 1 1 1 2 3 + 2 1 1 2 7 + 3 2 3 2 7 + 4 2 2 3 4 + 5 1 9 3 2 + 6 1 9 3 4 + 7 2 3 4 5 + 8 1 10 4 3 + 9 1 10 4 5 + 10 1 8 5 4 + 11 2 4 5 6 + 12 1 8 5 6 + 13 2 5 6 7 + 14 1 11 6 5 + 15 1 11 6 7 + 16 2 2 7 6 + 17 1 12 7 2 + 18 1 12 7 6 + +Dihedrals + + 1 1 1 2 3 4 + 2 2 1 2 3 9 + 3 3 7 2 3 4 + 4 1 9 3 2 7 + 5 1 1 2 7 6 + 6 2 1 2 7 12 + 7 3 3 2 7 6 + 8 1 12 7 2 3 + 9 3 2 3 4 5 + 10 1 10 4 3 2 + 11 1 9 3 4 5 + 12 2 9 3 4 10 + 13 1 8 5 4 3 + 14 3 3 4 5 6 + 15 2 10 4 5 8 + 16 1 10 4 5 6 + 17 3 4 5 6 7 + 18 1 11 6 5 4 + 19 1 8 5 6 7 + 20 2 8 5 6 11 + 21 3 5 6 7 2 + 22 1 12 7 6 5 + 23 1 11 6 7 2 + 24 2 11 6 7 12 + +Impropers + + 1 1 1 2 3 7 + 2 1 9 3 4 2 + 3 1 10 4 5 3 + 4 1 8 5 4 6 + 5 1 11 6 7 5 + 6 1 12 7 6 2 + diff --git a/tools/msi2lmp/test/reference/benzene-class2a.data b/tools/msi2lmp/test/reference/benzene-class2a.data new file mode 100644 index 0000000000000000000000000000000000000000..f3e7baa8ce8c36f06d8d29cab5c63349516ce29a --- /dev/null +++ b/tools/msi2lmp/test/reference/benzene-class2a.data @@ -0,0 +1,179 @@ +LAMMPS data file from msi2lmp v3.8 for benzene-class2 + + 12 atoms + 12 bonds + 18 angles + 24 dihedrals + 6 impropers + + 2 atom types + 2 bond types + 2 angle types + 3 dihedral types + 1 improper types + + -0.014180000 9.985820000 xlo xhi + -0.000000000 10.000000000 ylo yhi + -10.000000000 0.000000000 zlo zhi + +Masses + + 1 1.007970 + 2 12.011150 + +Pair Coeffs + + 1 0.0230000000 2.8780000000 + 2 0.0680000000 3.9150000000 + +Bond Coeffs + + 1 1.0982 372.8251 -803.4526 894.3173 + 2 1.4170 470.8361 -627.6179 1327.6345 + +Angle Coeffs + + 1 117.9400 35.1558 -12.4682 0.0000 + 2 118.9000 61.0226 -34.9931 0.0000 + +Dihedral Coeffs + + 1 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 2.3500 0.0000 0.0000 0.0000 + 3 8.3667 0.0000 1.2000 0.0000 0.0000 0.0000 + +Improper Coeffs + + 1 4.8912 0.0000 + +BondBond Coeffs + + 1 1.0795 1.0982 1.4170 + 2 68.2856 1.4170 1.4170 + +BondAngle Coeffs + + 1 24.2183 20.0033 1.0982 1.4170 + 2 28.8708 28.8708 1.4170 1.4170 + +AngleAngle Coeffs + + 1 0.0000 0.0000 0.0000 117.9400 118.9000 117.9400 + +AngleAngleTorsion Coeffs + + 1 -4.8141 117.9400 118.9000 + 2 0.3598 117.9400 117.9400 + 3 0.0000 118.9000 118.9000 + +EndBondTorsion Coeffs + +1 0.0000 -0.4669 0.0000 0.0000 -6.8958 0.0000 1.0982 1.4170 +2 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0982 1.0982 +3 -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170 + +MiddleBondTorsion Coeffs + + 1 0.0000 -1.1521 0.0000 1.4170 + 2 0.0000 4.8228 0.0000 1.4170 + 3 27.5989 -2.3120 0.0000 1.4170 + +BondBond13 Coeffs + + 1 0.0000 1.0982 1.4170 + 2 0.0000 1.0982 1.0982 + 3 0.0000 1.4170 1.4170 + +AngleTorsion Coeffs + + 1 0.0000 2.7147 0.0000 0.0000 2.5014 0.0000 117.9400 118.9000 + 2 0.0000 2.4501 0.0000 0.0000 2.4501 0.0000 117.9400 117.9400 + 3 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000 + +Atoms + + 1 1 1 0.102000 2.500000000 5.000000000 -5.000000000 + 2 1 2 -0.102000 3.594720000 5.000000000 -5.000000000 + 3 1 2 -0.102000 4.290270000 6.204730000 -5.000000000 + 4 1 2 -0.102000 5.681370000 6.204730000 -5.000000000 + 5 1 2 -0.102000 6.376920000 5.000000000 -5.000000000 + 6 1 2 -0.102000 5.681370000 3.795270000 -5.000000000 + 7 1 2 -0.102000 4.290270000 3.795270000 -5.000000000 + 8 1 1 0.102000 7.471640000 5.000000000 -5.000000000 + 9 1 1 0.102000 3.742910000 7.152785000 -5.000000000 + 10 1 1 0.102000 6.228730000 7.152785000 -5.000000000 + 11 1 1 0.102000 6.228730000 2.847215000 -5.000000000 + 12 1 1 0.102000 3.742910000 2.847215000 -5.000000000 + +Bonds + + 1 1 1 2 + 2 2 2 3 + 3 2 2 7 + 4 2 3 4 + 5 1 9 3 + 6 2 4 5 + 7 1 10 4 + 8 1 8 5 + 9 2 5 6 + 10 2 6 7 + 11 1 11 6 + 12 1 12 7 + +Angles + + 1 1 1 2 3 + 2 1 1 2 7 + 3 2 3 2 7 + 4 2 2 3 4 + 5 1 9 3 2 + 6 1 9 3 4 + 7 2 3 4 5 + 8 1 10 4 3 + 9 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+ +12 atoms +2 atom types +12 bonds +2 bond types +18 angles +2 angle types +24 dihedrals +3 dihedral types +6 impropers +1 improper types + +-1.4180000000000000e-02 9.9858200000000004e+00 xlo xhi +-0.0000000000000000e+00 1.0000000000000000e+01 ylo yhi +-1.0000000000000000e+01 0.0000000000000000e+00 zlo zhi + +Masses + +1 1.00797 +2 12.0112 + +Pair Coeffs + +1 0.023 2.878 +2 0.068 3.915 + +Bond Coeffs + +1 1.0982 372.825 -803.453 894.317 +2 1.417 470.836 -627.618 1327.63 + +Angle Coeffs + +1 117.94 35.1558 -12.4682 0 +2 118.9 61.0226 -34.9931 0 + +BondBond Coeffs + +1 1.0795 1.0982 1.417 +2 68.2856 1.417 1.417 + +BondAngle Coeffs + +1 24.2183 20.0033 1.0982 1.417 +2 28.8708 28.8708 1.417 1.417 + +Dihedral Coeffs + +1 0 0 3.9661 0 0 0 +2 0 0 2.35 0 0 0 +3 8.3667 0 1.2 0 0 0 + +AngleAngleTorsion Coeffs + +1 -4.8141 117.94 118.9 +2 0.3598 117.94 117.94 +3 0 118.9 118.9 + +EndBondTorsion Coeffs + +1 0 -0.4669 0 0 -6.8958 0 1.0982 1.417 +2 0 -0.689 0 0 -0.689 0 1.0982 1.0982 +3 -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417 + +MiddleBondTorsion Coeffs + +1 0 -1.1521 0 1.417 +2 0 4.8228 0 1.417 +3 27.5989 -2.312 0 1.417 + +BondBond13 Coeffs + +1 0 1.0982 1.417 +2 0 1.0982 1.0982 +3 0 1.417 1.417 + +AngleTorsion Coeffs + +1 0 2.7147 0 0 2.5014 0 117.94 118.9 +2 0 2.4501 0 0 2.4501 0 117.94 117.94 +3 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9 + +Improper Coeffs + +1 4.8912 0 + +AngleAngle Coeffs + +1 0 0 0 117.94 118.9 117.94 + +Atoms + +1 1 1 1.0199999999999999e-01 2.4952054314002501e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0 +2 1 2 -1.0199999999999999e-01 3.5945091269535197e+00 5.0000000000000009e+00 -5.0000000000000000e+00 0 0 0 +3 1 2 -1.0199999999999999e-01 4.2901451050500334e+00 6.2049812477418866e+00 -5.0000000000000000e+00 0 0 0 +4 1 2 -1.0199999999999999e-01 5.6814948949499664e+00 6.2049812477418858e+00 -5.0000000000000000e+00 0 0 0 +5 1 2 -1.0199999999999999e-01 6.3771308730464789e+00 5.0000000000000018e+00 -5.0000000000000000e+00 0 0 0 +6 1 2 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4 +2 2 1 2 3 9 +3 3 7 2 3 4 +4 1 1 2 7 6 +5 2 1 2 7 12 +6 3 3 2 7 6 +7 1 9 3 2 7 +8 3 2 3 4 5 +9 1 9 3 4 5 +10 2 9 3 4 10 +11 1 10 4 3 2 +12 3 3 4 5 6 +13 2 10 4 5 8 +14 1 10 4 5 6 +15 1 8 5 4 3 +16 3 4 5 6 7 +17 1 8 5 6 7 +18 2 8 5 6 11 +19 1 11 6 5 4 +20 3 5 6 7 2 +21 1 11 6 7 2 +22 2 11 6 7 12 +23 1 12 7 2 3 +24 1 12 7 6 5 + +Impropers + +1 1 1 2 3 7 +2 1 9 3 4 2 +3 1 10 4 5 3 +4 1 8 5 4 6 +5 1 11 6 7 5 +6 1 12 7 6 2 diff --git a/tools/msi2lmp/test/reference/benzene-class2b.data b/tools/msi2lmp/test/reference/benzene-class2b.data new file mode 100644 index 0000000000000000000000000000000000000000..4dcfeaecc7df9352565e1f98cd6803ee42de988b --- /dev/null +++ b/tools/msi2lmp/test/reference/benzene-class2b.data @@ -0,0 +1,179 @@ +LAMMPS data file from msi2lmp v3.8 for benzene-class2b + + 12 atoms + 12 bonds + 18 angles + 24 dihedrals + 6 impropers + + 2 atom types + 2 bond types + 2 angle types + 3 dihedral types + 1 improper types + + -0.014180000 9.985820000 xlo xhi + -0.000000000 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a/tools/msi2lmp/test/reference/crambin-class1.data b/tools/msi2lmp/test/reference/crambin-class1.data new file mode 100644 index 0000000000000000000000000000000000000000..f4d61f6e0335ed6a18afb1c46dcf3215c0f19e46 --- /dev/null +++ b/tools/msi2lmp/test/reference/crambin-class1.data @@ -0,0 +1,4727 @@ +LAMMPS data file from msi2lmp v3.8 for crambin-class1 + + 642 atoms + 652 bonds + 1181 angles + 1741 dihedrals + 123 impropers + + 19 atom types + 39 bond types + 92 angle types + 154 dihedral types + 14 improper types + + -4.516462326 24.921899796 xlo xhi + -1.933422685 22.266929626 ylo yhi + -7.921999931 21.079420090 zlo zhi + +Masses + + 1 14.006700 + 2 1.007970 + 3 12.011150 + 4 1.007970 + 5 12.011150 + 6 15.999400 + 7 12.011150 + 8 15.999400 + 9 1.007970 + 10 12.011150 + 11 14.006700 + 12 12.011150 + 13 32.063999 + 14 12.011150 + 15 14.006700 + 16 12.011150 + 17 12.011150 + 18 12.011150 + 19 15.999400 + +Pair Coeffs + + 1 0.1669999743 3.5012320066 + 2 0.0000000000 0.0000000000 + 3 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6 1 4 1 2 8 + 7 1 5 1 2 6 + 8 1 5 1 2 7 + 9 1 5 1 2 8 + diff --git a/tools/msi2lmp/test/reference/ethane-class1.data2 b/tools/msi2lmp/test/reference/ethane-class1.data2 new file mode 100644 index 0000000000000000000000000000000000000000..8ed9fa4d49fea06293adba58543a016bfc627d6d --- /dev/null +++ b/tools/msi2lmp/test/reference/ethane-class1.data2 @@ -0,0 +1,97 @@ +LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 25 + +8 atoms +2 atom types +7 bonds +2 bond types +12 angles +2 angle types +9 dihedrals +1 dihedral types + +2.1454500000000001e-01 1.0214544999999999e+01 xlo xhi +1.1418000000000000e-01 1.0114179999999999e+01 ylo yhi +-1.0000145000000000e+01 -1.4500000000000000e-04 zlo zhi + +Masses + +1 12.0112 +2 1.00797 + +Pair Coeffs + +1 0.16 3.47451 +2 0.038 2.44997 + +Bond Coeffs + +1 322.716 1.526 +2 340.618 1.105 + +Angle Coeffs + +1 44.4 110 +2 39.5 106.4 + +Dihedral Coeffs + +1 0.1581 1 3 + +Atoms + +1 1 1 -8.0000000000000002e-02 4.4522764990937773e+00 5.1487511046615282e+00 -5.0006449916203035e+00 0 0 0 +2 1 1 -8.0000000000000002e-02 5.9768273805528676e+00 5.0795969349105308e+00 -4.9996784038318287e+00 0 0 0 +3 1 2 2.7000000000000000e-02 4.0937152091648477e+00 6.0615200249591963e+00 -5.5098793516651270e+00 0 0 0 +4 1 2 2.7000000000000000e-02 4.0127917543504497e+00 4.2791840939081052e+00 -5.5219544098688100e+00 0 0 0 +5 1 2 2.7000000000000000e-02 4.0519012676248316e+00 5.1599472846238843e+00 -3.9708004333084199e+00 0 0 0 +6 1 2 2.7000000000000000e-02 6.4162840127964751e+00 5.9516990352467829e+00 -4.4826061356609284e+00 0 0 0 +7 1 2 2.7000000000000000e-02 6.3354866010086379e+00 4.1693216707285279e+00 -4.4860915956817538e+00 0 0 0 +8 1 2 2.7000000000000000e-02 6.3770772754081166e+00 5.0634198509614441e+00 -6.0295046783628319e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 +2 2 1 3 +3 2 1 4 +4 2 1 5 +5 2 2 6 +6 2 2 7 +7 2 2 8 + +Angles + +1 1 2 1 3 +2 1 2 1 4 +3 1 2 1 5 +4 2 3 1 4 +5 2 3 1 5 +6 2 4 1 5 +7 1 1 2 6 +8 1 1 2 7 +9 1 1 2 8 +10 2 6 2 7 +11 2 6 2 8 +12 2 7 2 8 + +Dihedrals + +1 1 3 1 2 6 +2 1 3 1 2 7 +3 1 3 1 2 8 +4 1 4 1 2 6 +5 1 4 1 2 7 +6 1 4 1 2 8 +7 1 5 1 2 6 +8 1 5 1 2 7 +9 1 5 1 2 8 diff --git a/tools/msi2lmp/test/reference/ethane-class2a.data b/tools/msi2lmp/test/reference/ethane-class2a.data new file mode 100644 index 0000000000000000000000000000000000000000..4696b7a177184c57a050d2b47e5d5340d8075ff9 --- /dev/null +++ b/tools/msi2lmp/test/reference/ethane-class2a.data @@ -0,0 +1,141 @@ +LAMMPS data file from msi2lmp v3.8 for ethane-class2a + + 8 atoms + 7 bonds + 12 angles + 9 dihedrals + 8 impropers + + 2 atom types + 2 bond types + 2 angle types + 1 dihedral types + 2 improper types + + 0.214545000 10.214545000 xlo xhi + 0.114180000 10.114180000 ylo yhi + -10.000145000 -0.000145000 zlo zhi + +Masses + + 1 12.011150 + 2 1.007970 + +Pair Coeffs + + 1 0.0620000000 3.8540000000 + 2 0.0230000000 2.8780000000 + +Bond Coeffs + + 1 1.5300 299.6700 -501.7700 679.8100 + 2 1.1010 345.0000 -691.8900 844.6000 + +Angle Coeffs + + 1 110.7700 41.4530 -10.6040 5.1290 + 2 107.6600 39.6410 -12.9210 -2.4318 + +Dihedral Coeffs + + 1 -0.1432 0.0000 0.0617 0.0000 -0.1530 0.0000 + +Improper Coeffs + + 1 0.0000 0.0000 + 2 0.0000 0.0000 + +BondBond Coeffs + + 1 3.3872 1.5300 1.1010 + 2 5.3316 1.1010 1.1010 + +BondAngle Coeffs + + 1 20.7540 11.4210 1.5300 1.1010 + 2 18.1030 18.1030 1.1010 1.1010 + +AngleAngle Coeffs + + 1 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 + 2 -0.3157 -0.3157 -0.3157 107.6600 107.6600 107.6600 + +AngleAngleTorsion Coeffs + + 1 -12.5640 110.7700 110.7700 + +EndBondTorsion Coeffs + +1 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 + +MiddleBondTorsion Coeffs + + 1 -14.2610 -0.5322 -0.4864 1.5300 + +BondBond13 Coeffs + + 1 0.0000 1.1010 1.1010 + +AngleTorsion Coeffs + + 1 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 + +Atoms + + 1 1 1 -0.080000 4.462910000 5.148330000 -5.000410000 + 2 1 1 -0.080000 5.965490000 5.079930000 -4.999750000 + 3 1 2 0.027000 4.099550000 6.054480000 -5.502500000 + 4 1 2 0.027000 4.020330000 4.288350000 -5.519840000 + 5 1 2 0.027000 4.057610000 5.156680000 -3.980190000 + 6 1 2 0.027000 6.409980000 5.944880000 -4.490510000 + 7 1 2 0.027000 6.329880000 4.179410000 -4.488110000 + 8 1 2 0.027000 6.370610000 5.061380000 -6.019850000 + +Bonds + + 1 1 1 2 + 2 2 1 3 + 3 2 1 4 + 4 2 1 5 + 5 2 2 6 + 6 2 2 7 + 7 2 2 8 + +Angles + + 1 1 2 1 3 + 2 1 2 1 4 + 3 1 2 1 5 + 4 2 3 1 4 + 5 2 3 1 5 + 6 2 4 1 5 + 7 1 1 2 6 + 8 1 1 2 7 + 9 1 1 2 8 + 10 2 6 2 7 + 11 2 6 2 8 + 12 2 7 2 8 + +Dihedrals + + 1 1 3 1 2 6 + 2 1 3 1 2 7 + 3 1 3 1 2 8 + 4 1 4 1 2 6 + 5 1 4 1 2 7 + 6 1 4 1 2 8 + 7 1 5 1 2 6 + 8 1 5 1 2 7 + 9 1 5 1 2 8 + +Impropers + + 1 1 2 1 3 4 + 2 1 2 1 3 5 + 3 1 2 1 4 5 + 4 2 3 1 4 5 + 5 1 1 2 6 7 + 6 1 1 2 6 8 + 7 1 1 2 7 8 + 8 2 6 2 7 8 + diff --git a/tools/msi2lmp/test/reference/ethane-class2a.data2 b/tools/msi2lmp/test/reference/ethane-class2a.data2 new file mode 100644 index 0000000000000000000000000000000000000000..c5e77c353a2296e7695876d5a2e4be5e2e7c0ae6 --- /dev/null +++ b/tools/msi2lmp/test/reference/ethane-class2a.data2 @@ -0,0 +1,150 @@ +LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 16 + +8 atoms +2 atom types +7 bonds +2 bond types +12 angles +2 angle types +9 dihedrals +1 dihedral types +8 impropers +2 improper types + +2.1454500000000001e-01 1.0214544999999999e+01 xlo xhi +1.1418000000000000e-01 1.0114179999999999e+01 ylo yhi +-1.0000145000000000e+01 -1.4500000000000000e-04 zlo zhi + +Masses + +1 12.0112 +2 1.00797 + +Pair Coeffs + +1 0.062 3.854 +2 0.023 2.878 + +Bond Coeffs + +1 1.53 299.67 -501.77 679.81 +2 1.101 345 -691.89 844.6 + +Angle Coeffs + +1 110.77 41.453 -10.604 5.129 +2 107.66 39.641 -12.921 -2.4318 + +BondBond Coeffs + +1 3.3872 1.53 1.101 +2 5.3316 1.101 1.101 + +BondAngle Coeffs + +1 20.754 11.421 1.53 1.101 +2 18.103 18.103 1.101 1.101 + +Dihedral Coeffs + +1 -0.1432 0 0.0617 0 -0.153 0 + +AngleAngleTorsion Coeffs + +1 -12.564 110.77 110.77 + +EndBondTorsion Coeffs + +1 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 + +MiddleBondTorsion Coeffs + +1 -14.261 -0.5322 -0.4864 1.53 + +BondBond13 Coeffs + +1 0 1.101 1.101 + +AngleTorsion Coeffs + +1 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 + +Improper Coeffs + +1 0 0 +2 0 0 + +AngleAngle Coeffs + +1 0.2738 -0.4825 0.2738 110.77 107.66 110.77 +2 -0.3157 -0.3157 -0.3157 107.66 107.66 107.66 + +Atoms + +1 1 1 -8.0000000000000002e-02 4.4538690479219207e+00 5.1486853324416773e+00 -5.0006672124371478e+00 0 0 0 +2 1 1 -8.0000000000000002e-02 5.9752252585627916e+00 5.0798075655744439e+00 -4.9995377368292795e+00 0 0 0 +3 1 2 2.7000000000000000e-02 4.1027087891522536e+00 6.0611385178808801e+00 -5.5071158857325999e+00 0 0 0 +4 1 2 2.7000000000000000e-02 4.0225279676710901e+00 4.2809595114650092e+00 -5.5235413488099159e+00 0 0 0 +5 1 2 2.7000000000000000e-02 4.0609984589629926e+00 5.1568927206205277e+00 -3.9720889303942837e+00 0 0 0 +6 1 2 2.7000000000000000e-02 6.4073305379766117e+00 5.9523193083814361e+00 -4.4853357079578036e+00 0 0 0 +7 1 2 2.7000000000000000e-02 6.3263399259076571e+00 4.1720844297716164e+00 -4.4846057827102177e+00 0 0 0 +8 1 2 2.7000000000000000e-02 6.3673600138446842e+00 5.0615526138644080e+00 -6.0282673951287471e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 +2 2 1 3 +3 2 1 4 +4 2 1 5 +5 2 2 6 +6 2 2 7 +7 2 2 8 + +Angles + +1 1 2 1 3 +2 1 2 1 4 +3 1 2 1 5 +4 2 3 1 4 +5 2 3 1 5 +6 2 4 1 5 +7 1 1 2 6 +8 1 1 2 7 +9 1 1 2 8 +10 2 6 2 7 +11 2 6 2 8 +12 2 7 2 8 + +Dihedrals + +1 1 3 1 2 6 +2 1 3 1 2 7 +3 1 3 1 2 8 +4 1 4 1 2 6 +5 1 4 1 2 7 +6 1 4 1 2 8 +7 1 5 1 2 6 +8 1 5 1 2 7 +9 1 5 1 2 8 + +Impropers + +1 1 2 1 3 4 +2 1 2 1 3 5 +3 1 2 1 4 5 +4 2 3 1 4 5 +5 1 1 2 6 7 +6 1 1 2 6 8 +7 1 1 2 7 8 +8 2 6 2 7 8 diff --git a/tools/msi2lmp/test/reference/ethane-class2b.data b/tools/msi2lmp/test/reference/ethane-class2b.data new file mode 100644 index 0000000000000000000000000000000000000000..a7ea41ff0e1f0e16f9882ab1db4a66ddfc8912ed --- /dev/null +++ b/tools/msi2lmp/test/reference/ethane-class2b.data @@ -0,0 +1,141 @@ +LAMMPS data file from msi2lmp v3.8 for ethane-class2b + + 8 atoms + 7 bonds + 12 angles + 9 dihedrals + 8 impropers + + 2 atom types + 2 bond types + 2 angle types + 1 dihedral types + 2 improper types + + 0.214545000 10.214545000 xlo xhi + 0.114180000 10.114180000 ylo yhi + -10.000145000 -0.000145000 zlo zhi + +Masses + + 1 12.011150 + 2 1.007970 + +Pair Coeffs + + 1 0.0540000000 4.0100000000 + 2 0.0200000000 2.9950000000 + +Bond Coeffs + + 1 1.5300 299.6700 -501.7700 679.8100 + 2 1.1010 345.0000 -691.8900 844.6000 + +Angle Coeffs + + 1 110.7700 41.4530 -10.6040 5.1290 + 2 107.6600 39.6410 -12.9210 -2.4318 + +Dihedral Coeffs + + 1 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000 + +Improper Coeffs + + 1 0.0000 0.0000 + 2 0.0000 0.0000 + +BondBond Coeffs + + 1 3.3872 1.5300 1.1010 + 2 5.3316 1.1010 1.1010 + +BondAngle Coeffs + + 1 20.7540 11.4210 1.5300 1.1010 + 2 18.1030 18.1030 1.1010 1.1010 + +AngleAngle Coeffs + + 1 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 + 2 -0.3157 -0.3157 -0.3157 107.6600 107.6600 107.6600 + +AngleAngleTorsion Coeffs + + 1 -12.5640 110.7700 110.7700 + +EndBondTorsion Coeffs + +1 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 + +MiddleBondTorsion Coeffs + + 1 -14.2610 -0.5322 -0.4864 1.5300 + +BondBond13 Coeffs + + 1 0.0000 1.1010 1.1010 + +AngleTorsion Coeffs + + 1 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 + +Atoms + + 1 1 1 -0.080000 4.462910000 5.148330000 -5.000410000 + 2 1 1 -0.080000 5.965490000 5.079930000 -4.999750000 + 3 1 2 0.027000 4.099550000 6.054480000 -5.502500000 + 4 1 2 0.027000 4.020330000 4.288350000 -5.519840000 + 5 1 2 0.027000 4.057610000 5.156680000 -3.980190000 + 6 1 2 0.027000 6.409980000 5.944880000 -4.490510000 + 7 1 2 0.027000 6.329880000 4.179410000 -4.488110000 + 8 1 2 0.027000 6.370610000 5.061380000 -6.019850000 + +Bonds + + 1 1 1 2 + 2 2 1 3 + 3 2 1 4 + 4 2 1 5 + 5 2 2 6 + 6 2 2 7 + 7 2 2 8 + +Angles + + 1 1 2 1 3 + 2 1 2 1 4 + 3 1 2 1 5 + 4 2 3 1 4 + 5 2 3 1 5 + 6 2 4 1 5 + 7 1 1 2 6 + 8 1 1 2 7 + 9 1 1 2 8 + 10 2 6 2 7 + 11 2 6 2 8 + 12 2 7 2 8 + +Dihedrals + + 1 1 3 1 2 6 + 2 1 3 1 2 7 + 3 1 3 1 2 8 + 4 1 4 1 2 6 + 5 1 4 1 2 7 + 6 1 4 1 2 8 + 7 1 5 1 2 6 + 8 1 5 1 2 7 + 9 1 5 1 2 8 + +Impropers + + 1 1 2 1 3 4 + 2 1 2 1 3 5 + 3 1 2 1 4 5 + 4 2 3 1 4 5 + 5 1 1 2 6 7 + 6 1 1 2 6 8 + 7 1 1 2 7 8 + 8 2 6 2 7 8 + diff --git a/tools/msi2lmp/test/reference/ethane-class2b.data2 b/tools/msi2lmp/test/reference/ethane-class2b.data2 new file mode 100644 index 0000000000000000000000000000000000000000..f25b282ed4a8ecd03e83fefd2859f30148720a0c --- /dev/null +++ b/tools/msi2lmp/test/reference/ethane-class2b.data2 @@ -0,0 +1,150 @@ +LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 16 + +8 atoms +2 atom types +7 bonds +2 bond types +12 angles +2 angle types +9 dihedrals +1 dihedral types +8 impropers +2 improper types + +2.1454500000000001e-01 1.0214544999999999e+01 xlo xhi +1.1418000000000000e-01 1.0114179999999999e+01 ylo yhi +-1.0000145000000000e+01 -1.4500000000000000e-04 zlo zhi + +Masses + +1 12.0112 +2 1.00797 + +Pair Coeffs + +1 0.054 4.01 +2 0.02 2.995 + +Bond Coeffs + +1 1.53 299.67 -501.77 679.81 +2 1.101 345 -691.89 844.6 + +Angle Coeffs + +1 110.77 41.453 -10.604 5.129 +2 107.66 39.641 -12.921 -2.4318 + +BondBond Coeffs + +1 3.3872 1.53 1.101 +2 5.3316 1.101 1.101 + +BondAngle Coeffs + +1 20.754 11.421 1.53 1.101 +2 18.103 18.103 1.101 1.101 + +Dihedral Coeffs + +1 -0.1432 0 0.0617 0 -0.1083 0 + +AngleAngleTorsion Coeffs + +1 -12.564 110.77 110.77 + +EndBondTorsion Coeffs + +1 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101 + +MiddleBondTorsion Coeffs + +1 -14.261 -0.5322 -0.4864 1.53 + +BondBond13 Coeffs + +1 0 1.101 1.101 + +AngleTorsion Coeffs + +1 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77 + +Improper Coeffs + +1 0 0 +2 0 0 + +AngleAngle Coeffs + +1 0.2738 -0.4825 0.2738 110.77 107.66 110.77 +2 -0.3157 -0.3157 -0.3157 107.66 107.66 107.66 + +Atoms + +1 1 1 -8.0000000000000002e-02 4.4539067675324455e+00 5.1486986318902179e+00 -5.0006830135109768e+00 0 0 0 +2 1 1 -8.0000000000000002e-02 5.9751600079721632e+00 5.0797955572187083e+00 -4.9995540141910881e+00 0 0 0 +3 1 2 2.7000000000000000e-02 4.1033596012021949e+00 6.0613345155354175e+00 -5.5072937752799866e+00 0 0 0 +4 1 2 2.7000000000000000e-02 4.0231659653053988e+00 4.2806983991406238e+00 -5.5236463558028897e+00 0 0 0 +5 1 2 2.7000000000000000e-02 4.0617348419454453e+00 5.1569019898534618e+00 -3.9718024714525497e+00 0 0 0 +6 1 2 2.7000000000000000e-02 6.4066557479964903e+00 5.9525258920315016e+00 -4.4851777744839287e+00 0 0 0 +7 1 2 2.7000000000000000e-02 6.3256343483059201e+00 4.1718757701514066e+00 -4.4844774576947133e+00 0 0 0 +8 1 2 2.7000000000000000e-02 6.3667427197399409e+00 5.0616092441786620e+00 -6.0285251375838698e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 +2 2 1 3 +3 2 1 4 +4 2 1 5 +5 2 2 6 +6 2 2 7 +7 2 2 8 + +Angles + +1 1 2 1 3 +2 1 2 1 4 +3 1 2 1 5 +4 2 3 1 4 +5 2 3 1 5 +6 2 4 1 5 +7 1 1 2 6 +8 1 1 2 7 +9 1 1 2 8 +10 2 6 2 7 +11 2 6 2 8 +12 2 7 2 8 + +Dihedrals + +1 1 3 1 2 6 +2 1 3 1 2 7 +3 1 3 1 2 8 +4 1 4 1 2 6 +5 1 4 1 2 7 +6 1 4 1 2 8 +7 1 5 1 2 6 +8 1 5 1 2 7 +9 1 5 1 2 8 + +Impropers + +1 1 2 1 3 4 +2 1 2 1 3 5 +3 1 2 1 4 5 +4 2 3 1 4 5 +5 1 1 2 6 7 +6 1 1 2 6 8 +7 1 1 2 7 8 +8 2 6 2 7 8 diff --git a/tools/msi2lmp/test/reference/h2-h2o-class1.data b/tools/msi2lmp/test/reference/h2-h2o-class1.data new file mode 100644 index 0000000000000000000000000000000000000000..8bed626c77fd259a084ff4857cef024eaa41baa9 --- /dev/null +++ b/tools/msi2lmp/test/reference/h2-h2o-class1.data @@ -0,0 +1,55 @@ +LAMMPS data file from msi2lmp v3.8 for h2-h2o-class1 + + 5 atoms + 3 bonds + 1 angles + 0 dihedrals + 0 impropers + + 3 atom types + 2 bond types + 1 angle types + + -0.200000000 9.800000000 xlo xhi + -0.200000000 9.800000000 ylo yhi + 0.500000000 10.500000000 zlo zhi + +Masses + + 1 1.007970 + 2 15.999400 + 3 1.007970 + +Pair Coeffs + + 1 0.0380000011 2.4499714540 + 2 0.1520725945 3.1506561105 + 3 0.0000000000 0.0000000000 + +Bond Coeffs + + 1 398.7500 0.7461 + 2 540.6336 0.9570 + +Angle Coeffs + + 1 50.0000 104.5200 + +Atoms + + 1 1 1 0.000000 4.600000000 5.000000000 2.500000000 + 2 1 1 0.000000 5.400000000 5.000000000 2.500000000 + 3 2 2 -0.834000 5.000000000 5.000000000 7.500000000 + 4 2 3 0.417000 4.000000000 5.000000000 7.500000000 + 5 2 3 0.417000 5.000000000 4.000000000 7.500000000 + +Bonds + + 1 1 1 2 + 2 2 3 4 + 3 2 3 5 + +Angles + + 1 1 4 3 5 + diff --git a/tools/msi2lmp/test/reference/h2-h2o-class1.data2 b/tools/msi2lmp/test/reference/h2-h2o-class1.data2 new file mode 100644 index 0000000000000000000000000000000000000000..8ed4eb089b823daa115b94fe04c99110c38cca63 --- /dev/null +++ b/tools/msi2lmp/test/reference/h2-h2o-class1.data2 @@ -0,0 +1,59 @@ +LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 19 + +5 atoms +3 atom types +3 bonds +2 bond types +1 angles +1 angle types + +-2.0000000000000001e-01 9.8000000000000007e+00 xlo xhi +-2.0000000000000001e-01 9.8000000000000007e+00 ylo yhi +5.0000000000000000e-01 1.0500000000000000e+01 zlo zhi + 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0.0000000000000000e+00 0.0000000000000000e+00 +5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 +2 2 3 4 +3 2 3 5 + +Angles + +1 1 4 3 5 diff --git a/tools/msi2lmp/test/reference/h2-h2o-class2b.data b/tools/msi2lmp/test/reference/h2-h2o-class2b.data new file mode 100644 index 0000000000000000000000000000000000000000..354761764ddbe25e81c58065c9a0177bd4eac368 --- /dev/null +++ b/tools/msi2lmp/test/reference/h2-h2o-class2b.data @@ -0,0 +1,63 @@ +LAMMPS data file from msi2lmp v3.8 for h2-h2o-class2b + + 5 atoms + 3 bonds + 1 angles + 0 dihedrals + 0 impropers + + 3 atom types + 2 bond types + 1 angle types + + -0.200000000 9.800000000 xlo xhi + -0.200000000 9.800000000 ylo yhi + -0.500000000 9.500000000 zlo zhi + +Masses + + 1 15.999400 + 2 1.007970 + 3 1.007970 + +Pair Coeffs + + 1 0.2740000000 3.6080000000 + 2 0.0130000000 1.0980000000 + 3 0.0200000000 2.9950000000 + +Bond Coeffs + + 1 0.9700 563.2800 -1428.2200 1902.1200 + 2 0.7414 414.0000 0.0000 0.0000 + +Angle Coeffs + + 1 103.7000 49.8400 -11.6000 -8.0000 + +BondBond Coeffs + + 1 -9.5000 0.9700 0.9700 + +BondAngle Coeffs + + 1 22.3500 22.3500 0.9700 0.9700 + +Atoms + + 1 2 1 -0.834000 5.000000000 5.000000000 2.500000000 + 2 2 2 0.417000 4.000000000 5.000000000 2.500000000 + 3 2 2 0.417000 5.000000000 4.000000000 2.500000000 + 4 1 3 0.000000 4.600000000 5.000000000 7.500000000 + 5 1 3 0.000000 5.400000000 5.000000000 7.500000000 + +Bonds + + 1 1 1 2 + 2 1 1 3 + 3 2 4 5 + +Angles + + 1 1 2 1 3 + diff --git a/tools/msi2lmp/test/reference/h2-h2o-class2b.data2 b/tools/msi2lmp/test/reference/h2-h2o-class2b.data2 new file mode 100644 index 0000000000000000000000000000000000000000..1e39974554e7a9578c2ba803835d3f3b7f93264b --- /dev/null +++ b/tools/msi2lmp/test/reference/h2-h2o-class2b.data2 @@ -0,0 +1,67 @@ +LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 15 + +5 atoms +3 atom types +3 bonds +2 bond types +1 angles +1 angle types + 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0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 +2 1 1 3 +3 2 4 5 + +Angles + +1 1 2 1 3 diff --git a/tools/msi2lmp/test/reference/hydrogen-class1.data b/tools/msi2lmp/test/reference/hydrogen-class1.data new file mode 100644 index 0000000000000000000000000000000000000000..d03ddc85bc2a94ef39d6fddaae5bf589c519f62d --- /dev/null +++ b/tools/msi2lmp/test/reference/hydrogen-class1.data @@ -0,0 +1,36 @@ +LAMMPS data file from msi2lmp v3.8 for hydrogen-class1 + + 2 atoms + 1 bonds + 0 angles + 0 dihedrals + 0 impropers + + 1 atom types + 1 bond types + + 0.000000000 10.000000000 xlo xhi + 0.000000000 10.000000000 ylo yhi + 0.000000000 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5.0000000000000000e+00 5.0000000000000000e+00 0 0 0 +2 1 1 0.0000000000000000e+00 5.3706010447020871e+00 5.0000000000000000e+00 5.0000000000000000e+00 0 0 0 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 diff --git a/tools/msi2lmp/test/reference/naphthalene-class1.data b/tools/msi2lmp/test/reference/naphthalene-class1.data new file mode 100644 index 0000000000000000000000000000000000000000..d092c6e7f0283a050e176c29f702206f8ef1b83d --- /dev/null +++ b/tools/msi2lmp/test/reference/naphthalene-class1.data @@ -0,0 +1,185 @@ +LAMMPS data file from msi2lmp v3.8 for naphthalene-class1 + + 18 atoms + 19 bonds + 30 angles + 44 dihedrals + 10 impropers + + 2 atom types + 2 bond types + 2 angle types + 3 dihedral types + 2 improper types + + 0.064669444 20.064669444 xlo xhi + -20.061369444 -0.061369444 ylo yhi + -20.006684444 -0.006684444 zlo zhi + +Masses + + 1 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