From dcff3d70e09e56f908f548a4f6a3046653918694 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 29 Jul 2021 15:18:58 -0400 Subject: [PATCH] simplify fix instance creation --- .../tracker/reference/contact_history.dat | 8122 +++++++++++++++++ examples/tracker/reference/lifetime_hist.dat | 65 + src/MISC/pair_tracker.cpp | 11 +- 3 files changed, 8189 insertions(+), 9 deletions(-) create mode 100644 examples/tracker/reference/contact_history.dat create mode 100644 examples/tracker/reference/lifetime_hist.dat diff --git a/examples/tracker/reference/contact_history.dat b/examples/tracker/reference/contact_history.dat new file mode 100644 index 0000000000..8ae3885e5c --- /dev/null +++ b/examples/tracker/reference/contact_history.dat @@ -0,0 +1,8122 @@ +16 36 0 0.5 +64 193 0 0.505 +175 194 0 0.505 +63 80 0 0.51 +31 50 0 0.51 +12 188 0 0.515 +18 135 0 0.515 +22 166 0 0.515 +82 70 0 0.515 +61 26 0 0.525 +90 80 0 0.525 +169 197 0 0.53 +90 87 0 0.53 +52 96 0 0.53 +94 163 0 0.53 +31 52 0 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+157 244 2.205 4.015 +215 235 2.16 4.015 +240 29 2.82 4.015 +238 239 0 4.02 +111 97 0 4.025 +158 138 0.175 4.03 +157 138 3.425 4.035 +229 140 2.955 4.035 +256 108 3.45 4.04 +248 132 1.54 4.04 +200 236 0.715 4.04 +240 26 2.48 4.04 +215 231 2.91 4.045 +215 247 0 4.05 +235 138 0 4.05 +103 183 1.785 4.055 +254 146 1.865 4.06 +229 24 1.65 4.06 +203 215 1.37 4.065 +103 130 2.605 4.065 +226 120 2.54 4.07 +226 247 1.17 4.07 +47 210 0 4.07 +234 140 3.445 4.075 +238 116 1.45 4.075 +238 243 3.485 4.075 +250 153 3.065 4.085 +248 184 1.53 4.09 +253 27 3.39 4.09 +111 146 0.655 4.09 +144 32 0 4.095 +200 140 3.025 4.095 +256 190 3.565 4.1 +234 107 2.705 4.1 +154 45 2.62 4.105 +203 141 3.445 4.105 +224 210 1.62 4.11 +223 141 2.76 4.115 +203 247 3.22 4.12 +47 84 3.34 4.12 +256 243 1.74 4.125 +255 14 0.66 4.125 +253 107 3.325 4.125 +195 231 2.7 4.125 +252 150 3.55 4.125 +245 134 2.66 4.125 +237 236 2.925 4.13 +238 125 2.81 4.135 +200 243 0 4.14 +230 27 2.96 4.14 +200 146 2.8 4.145 +47 66 0 4.145 +248 149 0 4.15 +154 192 2.645 4.15 +245 231 0 4.15 +253 192 3.62 4.155 +250 98 2.97 4.155 +200 134 2.995 4.16 +248 130 0 4.165 +249 231 0 4.165 +76 98 0.985 4.165 +212 142 3.655 4.17 +231 18 0 4.17 +249 232 0.83 4.17 +212 255 0 4.18 +234 251 0 4.18 +232 149 0 4.185 +236 135 3.56 4.185 +47 100 1.19 4.185 +214 80 0.6 4.19 +103 244 0.97 4.19 +204 247 0 4.195 +245 5 1.055 4.195 +235 27 2.89 4.2 +47 91 0.845 4.2 +200 26 2.66 4.205 +195 249 3.005 4.205 +242 5 0 4.205 +65 117 2.795 4.21 +242 103 3.315 4.21 +243 131 2.855 4.21 +245 145 2.485 4.21 +109 108 3.275 4.215 +241 243 0 4.215 +144 27 1.815 4.22 +253 105 2.35 4.22 +65 152 3.395 4.22 +235 250 0.05 4.22 +240 228 0 4.22 +242 19 3.355 4.22 +245 255 2.385 4.22 +248 182 0.8 4.225 +146 8 2.29 4.23 +248 140 0.515 4.245 +229 18 1.705 4.245 +65 83 2.86 4.25 +232 140 2.495 4.25 +214 250 3.47 4.26 +157 232 2.79 4.26 +216 98 0 4.26 +230 134 0 4.265 +248 6 2.765 4.27 +157 149 3.625 4.27 +203 214 3.1 4.27 +203 250 3.095 4.27 +240 255 0 4.27 +242 33 3.685 4.27 +236 173 3.61 4.275 +245 109 3.145 4.275 +253 29 3.48 4.28 +234 215 0 4.28 +211 232 2.235 4.29 +242 98 0 4.29 +243 143 2.83 4.29 +103 2 1.925 4.295 +133 30 3.675 4.295 +158 177 0 4.3 +103 104 0 4.3 +240 250 0 4.3 +224 65 0 4.31 +252 155 3.565 4.31 +242 127 2.56 4.31 +242 113 3.05 4.31 +243 1 0 4.31 +194 232 3.285 4.315 +226 249 3.23 4.32 +252 182 0.27 4.32 +103 99 2.23 4.32 +13 178 3.385 4.32 +232 130 0 4.325 +234 153 3.115 4.33 +242 17 1.535 4.33 +243 177 2.84 4.33 +107 16 0 4.335 +249 236 0 4.335 +197 220 2.345 4.34 +157 154 3.52 4.345 +103 23 0.14 4.345 +214 108 3.62 4.35 +253 189 3.005 4.355 +153 138 0 4.355 +208 154 3.01 4.36 +248 7 2.63 4.365 +146 6 0.625 4.365 +252 139 3.605 4.365 +232 244 0.76 4.365 +250 255 0 4.37 +252 186 3.655 4.37 +234 156 3.5 4.37 +229 134 0 4.37 +76 96 3.84 4.37 +254 149 2.87 4.38 +253 153 3.1 4.38 +223 239 0 4.38 +223 255 3.55 4.39 +103 22 3.635 4.39 +229 243 1.91 4.39 +254 231 3.07 4.395 +214 121 1.405 4.395 +219 71 3.86 4.395 +252 151 3.595 4.395 +144 62 1.065 4.4 +208 141 3.41 4.4 +194 229 3.165 4.4 +69 121 2.955 4.4 +248 17 2.955 4.405 +109 149 3.785 4.41 +252 138 0 4.41 +245 103 0 4.41 +76 119 0 4.41 +153 160 2.47 4.41 +194 228 3.265 4.415 +195 212 1.845 4.42 +231 132 2.66 4.42 +208 255 1.95 4.425 +65 80 3.92 4.425 +158 62 3.385 4.435 +146 23 2.21 4.435 +144 192 0.655 4.44 +223 256 3.92 4.445 +105 160 3.765 4.445 +35 106 3.935 4.445 +154 112 3.845 4.45 +256 189 3.895 4.455 +154 123 3.46 4.455 +67 121 2.345 4.455 +245 229 0 4.455 +231 152 3.715 4.46 +221 250 0.33 4.46 +35 113 3.445 4.46 +69 68 3.78 4.465 +13 17 0.585 4.465 +146 19 3.84 4.47 +240 124 2.735 4.475 +146 22 3.83 4.485 +109 9 3.205 4.49 +241 107 3.985 4.49 +247 28 3.875 4.49 +221 244 2.185 4.495 +235 153 3.11 4.495 +240 247 3.7 4.495 +199 231 0 4.5 +154 110 3.74 4.5 +250 251 0 4.5 +144 145 0.63 4.505 +208 236 2.88 4.505 +35 114 3.15 4.51 +238 144 0.92 4.515 +248 99 3.765 4.52 +144 132 3.885 4.525 +145 20 1.4 4.525 +154 4 3.825 4.525 +157 250 0 4.525 +224 157 2.3 4.525 +238 255 0 4.525 +144 255 0.66 4.53 +208 158 2.94 4.53 +238 65 4.015 4.53 +75 109 3.28 4.535 +242 246 0 4.54 +248 5 0 4.545 +200 242 3.94 4.545 +250 46 3.97 4.545 +65 98 0 4.55 +221 232 3.19 4.555 +238 210 3.98 4.555 +248 244 0 4.56 +238 111 0.105 4.56 +111 95 3.335 4.565 +208 79 3.01 4.565 +142 132 0 4.565 +214 219 0 4.575 +238 109 3.63 4.58 +142 232 1.565 4.58 +15 123 3.995 4.58 +248 154 4.03 4.585 +47 108 3.96 4.585 +142 131 0 4.585 +224 107 0 4.59 +219 9 4.095 4.595 +221 144 3.515 4.595 +232 132 1.635 4.595 +242 211 0 4.595 +243 159 2.435 4.595 +248 147 0.82 4.6 +224 250 0 4.6 +245 244 0.61 4.6 +215 230 0 4.605 +232 147 3.77 4.605 +247 29 3.78 4.605 +221 251 3.72 4.61 +247 144 3.835 4.61 +76 117 0 4.615 +212 157 2.28 4.62 +238 242 3.685 4.62 +234 102 3.675 4.625 +103 15 4.1 4.625 +194 242 4.1 4.63 +235 156 3.805 4.63 +232 242 1.9 4.635 +197 230 0 4.64 +252 108 3.96 4.645 +241 255 0 4.645 +219 108 3.47 4.65 +249 219 3.855 4.65 +228 242 4.09 4.65 +243 184 3.92 4.655 +242 153 4.075 4.66 +215 242 4 4.665 +221 107 3.38 4.665 +246 134 1.975 4.665 +154 46 3.11 4.675 +133 2 3.335 4.675 +195 245 1.71 4.68 +220 47 3.6 4.68 +238 245 2.44 4.68 +35 107 3.725 4.68 +200 210 3.98 4.685 +208 216 3.37 4.69 +47 241 3.825 4.69 +236 13 4.165 4.7 +75 67 4.2 4.705 +195 142 3.79 4.71 +153 5 1.615 4.71 +111 255 0 4.72 +69 226 3.925 4.725 +238 204 4.075 4.725 +256 139 3.74 4.73 +109 110 0 4.73 +203 47 3.785 4.73 +226 247 4.16 4.73 +164 47 3.675 4.73 +254 143 3.6 4.735 +75 101 0.12 4.735 +75 153 3.04 4.74 +250 127 3.985 4.74 +164 220 3.52 4.745 +241 68 3.91 4.745 +47 102 3.975 4.745 +228 30 0 4.745 +109 46 3.94 4.75 +154 108 1.545 4.75 +194 69 3.86 4.75 +236 182 3.525 4.75 +35 110 3.43 4.75 +232 158 2.28 4.755 +254 159 3.345 4.76 +75 146 0.945 4.76 +224 241 3.315 4.765 +214 117 1.36 4.775 +26 57 3.715 4.78 +109 14 1.565 4.79 +142 19 3.965 4.79 +111 250 2.355 4.795 +144 140 3.97 4.8 +75 117 4.165 4.8 +203 233 0 4.805 +223 242 4.125 4.805 +234 233 0 4.805 +35 96 4.195 4.805 +245 254 0.785 4.805 +212 245 0.585 4.81 +153 11 2.19 4.81 +65 77 3.95 4.81 +145 137 3.44 4.815 +75 22 4.16 4.815 +224 77 3.985 4.815 +249 246 0 4.815 +251 52 4.16 4.815 +200 145 2.85 4.82 +154 14 1.535 4.82 +221 158 2.25 4.82 +157 15 4.16 4.83 +226 158 4.295 4.83 +245 99 3.615 4.83 +249 164 3.975 4.835 +200 217 4.325 4.84 +234 105 1.49 4.84 +238 248 4.145 4.84 +203 111 3.77 4.845 +203 157 3.415 4.845 +210 117 4.315 4.845 +254 30 3.8 4.85 +197 216 2.735 4.85 +238 158 0 4.855 +200 69 4.03 4.86 +214 243 4.34 4.86 +203 216 3.25 4.86 +203 230 4.22 4.86 +226 246 3.845 4.86 +164 157 2.87 4.86 +215 246 0 4.865 +220 218 3.51 4.865 +153 135 0 4.87 +249 217 4.3 4.87 +240 216 3.625 4.87 +241 79 3.885 4.87 +111 110 3.58 4.875 +208 13 3.04 4.875 +235 30 4.37 4.875 +146 127 4.29 4.88 +230 21 3.405 4.88 +254 13 0 4.885 +200 243 4.37 4.885 +129 130 4.04 4.885 +144 228 2.195 4.89 +154 155 0 4.89 +223 158 3.695 4.89 +76 121 0 4.89 +111 13 0 4.895 +153 186 3.01 4.895 +197 249 1.915 4.895 +220 105 4.115 4.9 +199 227 1.835 4.9 +244 180 3.72 4.9 +246 5 0.57 4.905 +76 110 2.975 4.905 +228 143 0 4.905 +229 235 3.88 4.905 +13 146 3.81 4.91 +13 152 4.33 4.91 +65 13 4.155 4.91 +236 1 4.17 4.91 +242 158 3.81 4.91 +107 61 1.885 4.91 +203 109 3.58 4.915 +220 71 0 4.915 +142 143 0 4.915 +76 71 0 4.915 +153 105 0.2 4.92 +146 2 0 4.92 +220 80 0 4.92 +226 255 1.235 4.92 +234 251 4.25 4.92 +76 105 0 4.92 +224 35 1.645 4.925 +253 156 3.27 4.93 +154 150 4.09 4.935 +219 35 3.735 4.935 +235 29 0 4.94 +35 84 3.19 4.94 +194 35 4.245 4.945 +232 255 1.52 4.945 +195 248 4.365 4.955 +203 144 4.19 4.96 +35 80 3.715 4.96 +243 246 0 4.96 +142 189 2.485 4.96 +152 130 0 4.96 +103 155 0.76 4.965 +254 256 0 4.97 +203 252 2.74 4.97 +232 131 4.04 4.97 +234 247 0 4.97 +76 108 0 4.97 +109 1 3.865 4.975 +65 255 1.71 4.975 +226 109 3.99 4.975 +76 211 3.14 4.975 +152 113 4.355 4.975 +244 184 3.64 4.975 +219 216 2.48 4.98 +103 25 2.225 4.98 +195 227 4.325 4.985 +215 75 0 4.99 +224 252 4.145 4.99 +107 16 4.45 4.995 +234 154 2.415 5 diff --git a/examples/tracker/reference/lifetime_hist.dat b/examples/tracker/reference/lifetime_hist.dat new file mode 100644 index 0000000000..002e269896 --- /dev/null +++ b/examples/tracker/reference/lifetime_hist.dat @@ -0,0 +1,65 @@ +# Histogrammed data for fix 3 +# TimeStep Number-of-bins Total-counts Missing-counts Min-value Max-value +# Bin Coord Count Count/Total +0 30 0 0 1e+20 -1e+20 +1 0.1 0 0 +2 0.3 0 0 +3 0.5 0 0 +4 0.7 0 0 +5 0.9 0 0 +6 1.1 0 0 +7 1.3 0 0 +8 1.5 0 0 +9 1.7 0 0 +10 1.9 0 0 +11 2.1 0 0 +12 2.3 0 0 +13 2.5 0 0 +14 2.7 0 0 +15 2.9 0 0 +16 3.1 0 0 +17 3.3 0 0 +18 3.5 0 0 +19 3.7 0 0 +20 3.9 0 0 +21 4.1 0 0 +22 4.3 0 0 +23 4.5 0 0 +24 4.7 0 0 +25 4.9 0 0 +26 5.1 0 0 +27 5.3 0 0 +28 5.5 0 0 +29 5.7 0 0 +30 5.9 0 0 +1000 30 8122 0 0.5 5 +1 0.1 0 0 +2 0.3 0 0 +3 0.5 910 0.112041 +4 0.7 1253 0.154272 +5 0.9 953 0.117336 +6 1.1 747 0.0919724 +7 1.3 559 0.0688254 +8 1.5 501 0.0616843 +9 1.7 421 0.0518345 +10 1.9 356 0.0438316 +11 2.1 300 0.0369367 +12 2.3 281 0.0345974 +13 2.5 242 0.0297956 +14 2.7 226 0.0278257 +15 2.9 175 0.0215464 +16 3.1 168 0.0206846 +17 3.3 162 0.0199458 +18 3.5 129 0.0158828 +19 3.7 151 0.0185915 +20 3.9 137 0.0168678 +21 4.1 98 0.012066 +22 4.3 104 0.0128047 +23 4.5 83 0.0102192 +24 4.7 77 0.00948042 +25 4.9 86 0.0105885 +26 5.1 3 0.000369367 +27 5.3 0 0 +28 5.5 0 0 +29 5.7 0 0 +30 5.9 0 0 diff --git a/src/MISC/pair_tracker.cpp b/src/MISC/pair_tracker.cpp index 2069561ee9..f2fdb71081 100644 --- a/src/MISC/pair_tracker.cpp +++ b/src/MISC/pair_tracker.cpp @@ -283,15 +283,8 @@ void PairTracker::init_style() // this is so its order in the fix list is preserved if (fix_history == nullptr) { - char dnumstr[16]; - sprintf(dnumstr, "%d", size_history); - char **fixarg = new char *[4]; - fixarg[0] = (char *) "NEIGH_HISTORY_TRACK"; - fixarg[1] = (char *) "all"; - fixarg[2] = (char *) "NEIGH_HISTORY"; - fixarg[3] = dnumstr; - modify->replace_fix("NEIGH_HISTORY_TRACK_DUMMY", 4, fixarg, 1); - delete[] fixarg; + modify->replace_fix("NEIGH_HISTORY_TRACK_DUMMY", + fmt::format("NEIGH_HISTORY_TRACK all NEIGH_HISTORY {}", size_history), 1); int ifix = modify->find_fix("NEIGH_HISTORY_TRACK"); fix_history = (FixNeighHistory *) modify->fix[ifix]; fix_history->pair = this;