diff --git a/CHANGELOG.md b/CHANGELOG.md index 8e7325bb..b543cc57 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,5 +1,9 @@ ## Changelog +### 2.70 (10/24/22) + +- Allowed users to set reaction probability with Libsmoldyn and Python APIs + ### 2.69 (10/17/22) - Fixed command entry mid-simulation. diff --git a/CMakeLists.txt b/CMakeLists.txt index 4de60d7e..2fefb158 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -30,7 +30,7 @@ if(NOT SMOLDYN_VERSION) else() # minute-ly release. string(TIMESTAMP STAMP "%Y%m%d%H%M") - set(SMOLDYN_VERSION "2.70.dev${STAMP}") + set(SMOLDYN_VERSION "2.71.dev${STAMP}") endif() endif() endif() diff --git a/docs/Smoldyn/SmoldynCodeDoc.pdf b/docs/Smoldyn/SmoldynCodeDoc.pdf index 3cd80318..f6d3797e 100644 Binary files a/docs/Smoldyn/SmoldynCodeDoc.pdf and b/docs/Smoldyn/SmoldynCodeDoc.pdf differ diff --git a/docs/Smoldyn/SmoldynCodeDoc.tex b/docs/Smoldyn/SmoldynCodeDoc.tex index 7e974348..0c130378 100644 --- a/docs/Smoldyn/SmoldynCodeDoc.tex +++ b/docs/Smoldyn/SmoldynCodeDoc.tex @@ -42,7 +42,7 @@ \pretolerance=10000 \title{Smoldyn Code Documentation} -\subtitle{Version 2.69} +\subtitle{Version 2.70} \date{\copyright October, 2022} \author{Steve Andrews} \maketitle @@ -892,6 +892,33 @@ \subsection*{\_\_main\_\_.py} This file parses the command line arguments using the argparse standard library and then runs the model using \ttt{smoldyn.load\_model()}. This file includes the Python command-line options, including ``overwrite'', ``quit-at-end'', and ``args''. This code doesn't necessarily run. According to Dilawar, if Smoldyn is started with ``python3 -m smoldyn template.txt'', then this will execute the \_\_main\_\_.py file, with command line arguments passed to it. Here, the Python package is being used as a proxy for the Smoldyn executable. +% Python calling sequence +\section{Python calling sequence} + +The Python interface can be better understood by considering what happens when it is called. + +Example. The user's Python script includes \ttt{s.addReaction("rxn", subs=[A,B], prds=[C], rate=-1, binding\_radius=0.05, reaction\_probability=0.1)}. This sends control to the \ttt{addReaction} method in smoldyn.py (line 2130). That creates a Python reaction object, which is defined in smoldyn.py line 1272 and instantiated in the \ttt{\_\_init\_\_} method in line 1286. This method adds the reaction to the simulation with \ttt{self.simulation.addReaction}, which connects to a module.cpp line that reads \ttt{.def("addReaction", ...} (line 1129) and then on to the libsmoldyn.cpp function \ttt{smolAddReaction} (line 1775). This line, finally, connects to the Smoldyn core code, by calling \ttt{RxnAddReaction}, which is in smolreact.c. + +Control then moves back up the stack to the reaction instantiation in smoldyn.py, where the rate needs to get set next. The instantiation runs the method \ttt{self.setRate}, which is also in smoldyn.py, in line 1396 and reads \ttt{def setRate(self, rate, reaction\_probability=0.0, binding\_radius=0.0):}. This has the line \ttt{self.simulation.setReactionRate}, which connects to module.cpp \ttt{.def("setReactionRate",...}, goes to libsmoldyn.cpp function \ttt{smolSetReactionRate}, and then on to the Smoldyn core with \ttt{RxnSetValue}. + +The following table summarizes these connections. + +\begin{longtable}[c]{lll} +File & Line & Code \\ +\hline +User code & &\ttt{s.addReaction("rxn", subs=[A,B], prds=[C], rate=1)} \\ +smoldyn.py & 2130 & \hspace{0.2cm} \ttt{def addReaction(...)} \\ +smoldyn.py & 1272 & \hspace{0.4cm} \ttt{class Reaction(object): }...\ttt{ def \_\_init\_\_(...)} \\ +module.cpp & 1129 & \hspace{0.6cm} \ttt{.def("addReaction",...)} \\ +libsmoldyn.cpp & 1775 & \hspace{0.8cm} \ttt{enum ErrorCode smolAddReaction(simptr sim,...)} \\ +smolreact.c & 2044 & \hspace{1cm} \ttt{rxnptr RxnAddReaction(simptr sim,...)} \\ +smoldyn.py & 1396 & \hspace{0.6cm} \ttt{def setRate(self, rate,...)} \\ +module.cpp & 1190 & \hspace{0.8cm} \ttt{.def("setReactionRate",...)} \\ +libsmoldyn.cpp & 1887 & \hspace{1cm} \ttt{enum ErrorCode smolSetReactionRate(simptr sim,...)} \\ +smolreact.c & 1721 & \hspace{1.2cm} \ttt{int RxnSetValue(simptr sim,...)} + +\end{longtable} + % Chapter: Files, macros, variables, etc. \chapter{C code: files, macros, variables, etc.} @@ -6853,6 +6880,9 @@ \subsection*{Modifications for version 2.69 (released 10/17/22)} \item Fixed bug in which commands added mid-simulation were not added to the command queue. \item Fixed bug in the Python interface, in which commands with an `@' timing type weren't accepting an ``on'' time. +\subsection*{Modifications for version 2.70 (released 10/24/22)} +\item Fixed bug, or maybe just a lack of feature availablility, in libsmoldyn and Python interface in which reaction probabilities could not be set for bimolecular reactions. + \end{itemize} diff --git a/docs/Smoldyn/SmoldynManual.pdf b/docs/Smoldyn/SmoldynManual.pdf index 66bd4b88..1b4c031f 100644 Binary files a/docs/Smoldyn/SmoldynManual.pdf and b/docs/Smoldyn/SmoldynManual.pdf differ diff --git a/docs/Smoldyn/SmoldynManual.tex b/docs/Smoldyn/SmoldynManual.tex index e9a21abb..63d82c69 100644 --- a/docs/Smoldyn/SmoldynManual.tex +++ b/docs/Smoldyn/SmoldynManual.tex @@ -92,7 +92,7 @@ \title{Smoldyn User's Manual} -\subtitle{Version 2.69} +\subtitle{Version 2.70} \date{\copyright October, 2022} \author{Steve Andrews} \maketitle @@ -4900,7 +4900,7 @@ \section{Reactions} \hfill \\ C/C++: \ttt{enum ErrorCode smolSetReactionRate(simptr sim, int order, char *reaction, double rate, int isinternal)}\\ Python: \ttt{ErrorCode setReactionRate(int order, str reaction, float rate, int isinternal)}\\ -Set the reaction rate to \ttt{rate}. If this value is to be interpreted as an internal reaction rate parameter, meaning the production rate for zeroth order reactions, the reaction probability for first order reactions, or the binding radius for second order reactions, then set \ttt{isinternal} to 1. Rather than calling this function at all, it's usually easier to use the \ttt{rate} parameter of the \ttt{smolAddReaction} function, although that doesn't cope with internal rate values. +Set the reaction rate to \ttt{rate}. If this value is to be interpreted as an internal reaction rate parameter, meaning the production rate for zeroth order reactions, the reaction probability for first order reactions, or the binding radius for second order reactions, then set \ttt{isinternal} to 1. Rather than calling this function at all, it's usually easier to use the \ttt{rate} parameter of the \ttt{smolAddReaction} function, although that doesn't cope with internal rate values. As a new feature in version 2.70, set \ttt{isinternal} to 2 to set the reaction probability for bimolecular reactions. \item[SetReactionRegion] \hfill \\ diff --git a/examples/S95_regression/output_270/ReflectToNewSpecies_270_out.txt b/examples/S95_regression/output_270/ReflectToNewSpecies_270_out.txt new file mode 100644 index 00000000..c99dce59 --- /dev/null +++ b/examples/S95_regression/output_270/ReflectToNewSpecies_270_out.txt @@ -0,0 +1,23 @@ +C(solution) -0.357922 0.0613253 55 +B(solution) 1.15343 3.41728 56 +B(solution) 0.705288 3.11171 38 +B(solution) 2.1669 1.75707 48 +B(solution) -0.164554 0.998179 2 +B(solution) -0.650107 1.99753 43 +C(solution) -1.12781 -1.90779 54 +B(solution) 1.98938 0.586683 41 +B(solution) -2.53428 2.99092 45 +C(solution) -2.00884 -0.38033 49 +B(solution) 2.41065 0.508777 30 +B(solution) -0.915844 -1.83496 53 +B(solution) -0.491033 0.893189 44 +B(solution) 1.59549 0.937907 11 +B(solution) -2.59478 -2.47797 47 +B(solution) -3.37513 0.963243 46 +C(solution) 0.130363 -0.65898 52 +B(solution) -0.382171 -1.29061 23 +B(solution) 2.16319 -1.8457 22 +C(solution) 1.39249 0.972339 50 +B(solution) 0.302106 -0.421039 4 +C(solution) -2.05749 0.506893 42 +C(solution) 0.940912 1.9385 57 diff --git a/examples/S95_regression/output_270/abba_270_out.txt b/examples/S95_regression/output_270/abba_270_out.txt new file mode 100644 index 00000000..41dfac72 --- /dev/null +++ b/examples/S95_regression/output_270/abba_270_out.txt @@ -0,0 +1,139 @@ +ABBA(solution) 46.3035 58.8208 1624 +A(solution) 57.7307 80.5214 1694 +ABB(solution) 82.5781 24.5531 1561 +ABB(solution) 6.00617 97.4613 1574 +A(solution) 68.9879 98.8645 1498 +B(solution) 68.8963 32.6788 1136 +ABB(solution) 95.6276 32.2705 1502 +A(solution) 8.11104 3.44165 1081 +AB(solution) 70.0718 20.0393 1613 +B(solution) 38.4872 4.45604 1451 +B(solution) 2.3366 7.35065 1609 +B(solution) 27.9455 66.9527 1551 +B(solution) 39.9558 40.3408 1544 +AB(solution) 67.8041 90.5702 1245 +A(solution) 3.71953 16.0886 1247 +BB(solution) 23.8989 23.1836 1562 +AB(solution) 14.4419 95.6903 1587 +B(solution) 63.3477 47.2307 736 +ABBA(solution) 82.4461 31.7218 1642 +B(solution) 37.531 12.2986 1635 +AB(solution) 32.6979 85.8078 1697 +B(solution) 90.2134 61.5987 1617 +A(solution) 91.0555 5.8703 1608 +B(solution) 19.0061 33.7864 1591 +B(solution) 64.6386 70.4236 1648 +AB(solution) 69.7327 16.3972 1427 +AB(solution) 55.9005 68.1525 1494 +ABB(solution) 67.8429 62.5507 1657 +AB(solution) 38.8158 20.3319 1631 +A(solution) 76.4052 88.2722 716 +AB(solution) 21.0761 54.3293 1420 +B(solution) 85.98 98.4729 566 +A(solution) 19.8712 36.2168 1062 +AB(solution) 70.7099 70.5292 1627 +B(solution) 78.862 58.9558 1481 +BB(solution) 29.4209 20.8682 1655 +AB(solution) 34.5939 83.3536 1625 +B(solution) 99.9769 54.49 1577 +A(solution) 82.565 20.5696 1560 +B(solution) 97.7187 27.8144 1536 +BB(solution) 30.9268 80.6037 1652 +B(solution) 89.4958 24.7922 1424 +B(solution) 45.935 75.8825 1671 +AB(solution) 32.7501 51.3415 1704 +A(solution) 99.2024 52.2884 1616 +AB(solution) 34.9537 45.0067 1696 +B(solution) 28.7298 81.4369 1491 +A(solution) 58.2608 98.7332 58 +B(solution) 24.3345 83.6734 1701 +B(solution) 21.8863 74.6042 1559 +B(solution) 79.1031 33.397 1425 +ABB(solution) 39.9501 17.4944 1698 +A(solution) 73.7162 49.4611 585 +A(solution) 96.1844 48.9809 1507 +AB(solution) 50.1428 7.47575 1679 +A(solution) 29.551 75.0078 1651 +A(solution) 11.2043 13.5622 1241 +ABB(solution) 84.9868 61.8705 1571 +A(solution) 45.4787 55.0642 1135 +AB(solution) 29.1436 36.6221 1682 +B(solution) 59.578 4.75735 1499 +BB(solution) 52.4691 10.9535 1678 +A(solution) 59.2123 27.4037 571 +B(solution) 10.3696 55.5942 1528 +A(solution) 27.9614 75.3954 1490 +B(solution) 89.1757 69.1036 1659 +AB(solution) 99.2789 82.8818 1526 +ABB(solution) 38.0515 57.34 1489 +AB(solution) 22.9264 87.2587 1553 +A(solution) 11.2322 38.6631 431 +A(solution) 30.3142 54.8411 981 +ABBA(solution) 29.1005 73.6399 1630 +AB(solution) 16.4571 59.5268 1693 +A(solution) 66.0595 36.7878 549 +ABB(solution) 9.02642 19.9385 1692 +AB(solution) 10.3364 3.057 1605 +A(solution) 4.62286 84.1483 241 +A(solution) 20.143 39.2373 1110 +A(solution) 12.0056 18.7195 1312 +A(solution) 77.982 19.3055 563 +B(solution) 49.9156 17.2105 1665 +A(solution) 14.7263 36.1113 1535 +A(solution) 81.933 82.4655 1207 +A(solution) 24.7224 29.1723 1590 +A(solution) 39.4145 99.1342 1024 +BB(solution) 67.6548 87.7443 1506 +BB(solution) 27.4596 35.6993 1667 +A(solution) 91.4141 6.55212 1487 +A(solution) 73.7318 17.7251 1610 +A(solution) 80.2296 87.5744 883 +A(solution) 14.8036 39.7811 471 +B(solution) 12.6818 42.5295 1538 +B(solution) 61.6112 79.6464 1695 +A(solution) 49.2705 13.7017 1677 +A(solution) 50.8563 71.1389 1670 +AB(solution) 78.7603 43.9697 1674 +A(solution) 32.3243 66.7615 1273 +A(solution) 49.3639 92.7307 46 +B(solution) 97.3325 25.1559 1708 +A(solution) 67.5224 81.0715 1505 +ABB(solution) 47.5082 62.2276 1699 +B(solution) 12.4071 49.7438 1628 +B(solution) 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+A(solution) 36.8815 17.1281 1660 +AB(solution) 35.2544 8.74738 1685 +A(solution) 21.989 83.4361 1700 +A(solution) 91.0593 2.92143 1705 +A(solution) 98.1303 26.7744 1707 +A(solution) 3.19965 46.0179 1709 +B(solution) 2.56838 46.9873 1710 diff --git a/examples/S95_regression/output_270/addspecies_270_out.txt b/examples/S95_regression/output_270/addspecies_270_out.txt new file mode 100644 index 00000000..c5c5689f --- /dev/null +++ b/examples/S95_regression/output_270/addspecies_270_out.txt @@ -0,0 +1,48 @@ +red(solution) 90.4972 81.0502 100 +red(solution) 98.0589 93.3756 69 +red(solution) 33.1146 17.3923 50 +red(solution) 70.9055 33.6384 97 +red(solution) 25.0498 2.61051 62 +red(solution) 8.71548 4.60089 21 +red(solution) 1.30789 7.46917 54 +red(solution) 67.5984 28.6199 57 +red(solution) 42.0532 51.8614 92 +red(solution) 4.06433 7.25128 22 +red(solution) 93.7256 73.1283 90 +red(solution) 10.9712 93.2922 41 +red(solution) 27.1614 37.8607 73 +red(solution) 32.5828 85.6121 18 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+red(up) 20 45.01 923 +red(up) 67.0587 67.234 705 +green(front) 20 74.1299 904 +green(front) 20 65.3475 860 +green(front) 20 20.0031 305 +green(front) 20 41.9561 988 +red(up) 20 61.5929 878 +red(up) 80.9668 44.6131 724 +red(up) 71.8263 38.6282 718 +green(front) 20 20.0056 758 +red(up) 71.08 43.1065 751 +green(front) 84.601 22.808 924 +red(up) 74.4494 22.8898 962 +red(up) 20 38.8991 492 +red(up) 76.0982 73.8245 975 +red(up) 65.5272 76.4227 551 +green(front) 69.1668 54.5853 965 +red(up) 20 72.0709 961 +green(front) 20 56.0165 650 +red(up) 80.4277 47.8477 995 +green(front) 84.32 17.4825 951 +red(up) 74.9238 80.8695 920 +red(up) 20 78.1242 958 +red(up) 20 25.8223 866 +red(up) 73.1182 30.877 712 +red(up) 68.1979 60.3986 896 +red(up) 71.8086 38.7344 369 +green(front) 20 20.0052 870 +green(front) 73.9282 83.0935 769 +red(up) 20 63.8573 502 +green(front) 20 47.5655 967 +green(front) 72.8389 32.5531 845 +red(up) 82.262 36.8415 779 +green(front) 20 47.8399 957 +red(up) 82.159 37.4599 818 +green(front) 79.0044 15.1001 497 +red(up) 74.9685 19.7749 992 +green(front) 20 29.9561 877 +red(up) 77.8694 63.1974 730 +green(front) 20 61.291 821 +green(front) 71.5213 40.4587 996 +green(front) 20 29.11 725 +green(front) 20 71.0511 1000 +red(up) 20 23.4918 887 +red(up) 20 57.7328 722 +green(front) 66.7708 68.9614 989 +green(front) 20 30.9325 598 +green(front) 20 42.0065 794 +green(front) 78.9148 56.9253 761 +green(front) 20 30.4678 918 +red(up) 20 79.9604 915 +green(front) 74.2414 24.1375 801 +red(up) 20 50.7418 949 +red(up) 71.2473 42.1024 909 +red(up) 80.7394 45.9774 922 +green(front) 83.8404 16.7982 653 +green(front) 75.0688 19.1733 614 +green(front) 78.0115 62.3445 565 +red(up) 20 25.8358 969 +red(up) 20 79.3814 444 +green(front) 20 39.0346 914 +green(front) 20 33.4529 210 +green(front) 20 71.5331 863 +red(up) 20 77.6381 20 +red(up) 77.1889 67.2802 719 +green(front) 20 64.2536 943 +red(up) 76.9892 68.4784 952 +red(up) 67.7775 62.9213 494 +red(up) 20 56.8371 938 +green(front) 82.2008 37.2088 770 +green(front) 71.9053 38.1543 937 +green(front) 20 63.543 970 +red(up) 79.506 15.0245 858 +red(up) 20 26.4907 939 +green(front) 20 69.1863 876 +red(up) 20 49.4072 910 +red(up) 83.3695 30.1965 721 +red(up) 20 55.4941 731 +green(front) 20 20.0015 545 +red(up) 20 39.7041 931 +green(front) 78.6429 58.5563 1002 +red(up) 20 53.5165 1005 +green(front) 78.497 59.4319 1004 diff --git a/examples/S95_regression/output_270/surfacedrift3_270_out.txt b/examples/S95_regression/output_270/surfacedrift3_270_out.txt new file mode 100644 index 00000000..2f6edafe --- /dev/null +++ b/examples/S95_regression/output_270/surfacedrift3_270_out.txt @@ -0,0 +1,200 @@ +green(front) 10.0019 40.0019 10.0046 200 +green(front) 20 60.6159 79.9989 227 +green(front) 21.9727 51.9727 19.5836 198 +red(up) 48.6754 47.4992 30.5003 257 +green(front) 44.9965 50.0011 30 196 +green(front) 10.0035 40.0035 10.0035 195 +red(up) 20 32.7367 79.9748 245 +green(front) 20 21.0209 47.6085 207 +red(up) 69.5282 77.7074 64.4183 254 +green(front) 20 20.0066 68.0219 191 +red(up) 20 31.0403 76.4601 247 +green(front) 29.4792 45.3647 61.7311 229 +green(front) 72.7897 37.8659 36.2085 188 +green(front) 45.0004 49.9981 30 187 +green(front) 71.7716 40.1124 38.9293 186 +green(front) 10.0042 40.0042 10.005 185 +green(front) 20 20.0018 67.31 184 +red(up) 20 79.9999 79.9827 208 +green(front) 10.0025 40.0025 10.0031 182 +green(front) 32.6279 62.6279 28.1077 181 +green(front) 75.0571 19.2646 29.8365 180 +green(front) 44.9964 49.9997 30 179 +green(front) 83.1943 18.7657 33.6435 178 +green(front) 77.7325 17.7115 33.8238 177 +green(front) 45.0043 50.0041 30 176 +green(front) 45.0022 49.9989 30 175 +green(front) 20 20.0033 41.9465 174 +green(front) 42.5111 52.599 30.3264 173 +green(front) 44.9991 50.0075 30 172 +green(front) 20 30.7796 28.6087 171 +green(front) 42.8774 62.6855 34.6842 170 +green(front) 23.6943 53.6943 20.9592 169 +green(front) 20 20.008 26.6201 168 +green(front) 25.2669 55.2669 22.2191 167 +green(front) 45.0019 49.9971 30 166 +green(front) 82.8828 30.9584 33.0345 165 +green(front) 44.9987 50.0032 30 164 +green(front) 55.9002 47.284 33.4529 163 +green(front) 41.0253 51.2555 30.4392 162 +green(front) 20 20.0049 45.286 161 +green(front) 10.0026 40.0026 10.0035 160 +green(front) 20 78.0504 79.9935 263 +green(front) 20 20.0006 24.549 158 +green(front) 46.9484 49.7397 30.0968 157 +green(front) 20 20.0084 36.183 156 +green(front) 44.9995 49.9963 30 155 +green(front) 72.5548 40.0627 37.0878 232 +green(front) 10.4236 40.4236 10.3412 153 +green(front) 45.0036 49.9983 30 152 +green(front) 20 39.9281 25.6543 151 +green(front) 75.7498 18.2949 32.0071 150 +green(front) 45.0052 49.9992 30 149 +green(front) 20 20.0076 39.8292 148 +green(front) 44.9956 50.0028 30 147 +red(up) 40.4221 57.5357 32.0485 258 +green(front) 44.7573 74.7573 37.8094 244 +green(front) 16.4304 46.4304 15.1459 144 +green(front) 44.8544 43.4107 31.1172 143 +green(front) 44.8531 49.9265 30.0007 142 +green(front) 21.3445 51.3445 19.0759 141 +green(front) 45.0002 49.9999 30 140 +green(front) 44.9905 50.0022 30 139 +red(up) 78.5803 39.6129 44.8474 218 +green(front) 13.2765 43.2765 20.4683 137 +green(front) 20 20.0067 72.0358 136 +green(front) 46.6464 65.1033 36.9931 135 +green(front) 74.6379 39.0624 34.6779 134 +green(front) 45.0026 50.001 30 133 +green(front) 22.3297 52.3297 19.865 132 +green(front) 77.8423 41.3339 45.9125 131 +green(front) 53.2865 55.695 32.7113 130 +green(front) 20 53.1125 79.9739 216 +green(front) 36.1856 66.1856 30.9557 128 +green(front) 75.9867 33.0894 41.8915 241 +red(up) 59.9912 89.9912 50.0026 1 +green(front) 31.8305 61.8305 27.4712 125 +green(front) 10.0022 40.0022 10.0039 124 +green(front) 44.9968 50.0015 30 123 +green(front) 20 25.2686 58.1055 122 +green(front) 83.3153 22.108 26.9073 121 +green(front) 20 20.0032 35.6645 120 +green(front) 20 36.9772 70.0542 119 +green(front) 77.6323 21.6484 25.9163 253 +green(front) 19.1309 49.1309 17.311 117 +green(front) 20 20.0042 73.7572 116 +green(front) 37.3244 67.3244 31.8677 115 +green(front) 82.0428 18.2369 34.2094 114 +green(front) 20 20.0038 22.2524 113 +green(front) 11.738 41.738 11.3996 112 +green(front) 45.2817 49.8598 30.0025 111 +green(front) 38.4198 44.3928 68.035 252 +red(up) 45.9657 48.347 30.0918 264 +green(front) 44.9944 50.0029 30 108 +green(front) 20 20.0096 45.926 107 +green(front) 20 37.3525 48.4915 106 +green(front) 49.6907 48.5665 30.6108 220 +green(front) 27.4169 57.4169 23.9352 104 +green(front) 20 35.0905 79.9814 243 +green(front) 77.9494 21.7678 25.7964 102 +red(up) 46.8473 43.8475 31.0597 256 +red(up) 59.9915 89.9915 50.0026 100 +red(up) 44.9807 50.0461 69.9999 99 +red(up) 44.9648 50.0355 69.9999 98 +red(up) 44.9747 50.0431 69.9999 97 +red(up) 20 79.9973 79.9782 96 +green(front) 52.2049 82.2049 43.765 222 +red(up) 74.8409 80.1782 61.2385 94 +red(up) 59.9917 89.9917 50.003 93 +red(up) 44.9703 49.9597 69.9999 92 +red(up) 20 79.9921 79.9845 91 +red(up) 59.9917 89.9917 50.0031 90 +green(front) 20 49.194 79.9951 236 +red(up) 59.9863 89.9863 49.99 88 +red(up) 20 79.9958 79.9703 87 +green(front) 82.851 18.5492 33.8428 238 +red(up) 59.9919 89.9919 50.0024 85 +red(up) 74.9251 80.4461 60.7378 84 +red(up) 34.8926 60.4834 63.7091 83 +green(front) 58.9478 88.9478 49.1661 261 +red(up) 59.9866 89.9866 49.9901 81 +red(up) 45.0438 49.9758 69.9999 80 +red(up) 61.7207 39.2525 52.2157 221 +red(up) 45.0482 50.0134 69.9999 78 +green(front) 20 25.5776 48.8439 202 +green(front) 55.6285 64.4364 58.8672 224 +red(up) 20 69.5163 79.982 75 +green(front) 20 54.2946 79.9947 251 +red(up) 45.0997 49.9443 69.9997 73 +red(up) 59.9865 89.9865 49.9911 72 +red(up) 20 79.9932 79.9765 71 +red(up) 44.9587 49.9718 69.9999 70 +red(up) 45.0205 49.9544 69.9999 69 +red(up) 45.0476 50.0154 69.9999 68 +red(up) 45.0218 49.955 69.9999 67 +red(up) 80.759 15.5598 27.8301 66 +red(up) 71.5336 82.3271 55.8488 65 +red(up) 45.0276 50.0417 69.9999 64 +green(front) 53.0839 83.0839 44.4695 228 +red(up) 20 79.9919 79.9925 62 +red(up) 70.2015 58.9624 45.5218 61 +red(up) 53.4016 55.2212 67.3825 60 +green(front) 45.0052 49.993 30 215 +red(up) 59.9863 89.9863 49.9902 213 +green(front) 43.3054 50.5661 30.08 214 +red(up) 44.9517 50.0128 69.9999 56 +red(up) 73.3501 82.0885 56.9316 55 +green(front) 77.6014 17.732 33.7554 203 +red(up) 41.5189 48.4024 69.6298 53 +red(up) 20 79.9936 79.9731 52 +red(up) 20 79.9907 79.9868 51 +green(front) 71.0467 53.4441 51.1514 225 +red(up) 71.7113 84.553 58.8419 259 +red(up) 20 75.7275 79.9752 48 +red(up) 59.9863 89.9863 49.9912 47 +red(up) 72.2764 82.2875 56.1809 46 +red(up) 20 79.9947 79.9798 45 +red(up) 34.8543 41.0739 35.2559 262 +red(up) 44.9547 50.0211 69.9999 43 +red(up) 45.0344 49.9638 69.9999 42 +red(up) 20 75.3825 79.9774 219 +red(up) 70.047 51.7759 48.4671 242 +red(up) 20 79.9952 79.9821 39 +red(up) 59.9914 89.9914 50.0031 38 +red(up) 20 79.9971 79.9924 37 +red(up) 20 79.9974 79.9893 36 +red(up) 40.5999 45.5018 68.9843 35 +green(front) 35.9623 38.5218 63.659 239 +red(up) 59.992 89.992 50.0033 33 +green(front) 20 20.0005 67.4204 248 +red(up) 77.8651 59.4099 46.6426 31 +red(up) 20 75.2198 79.9705 30 +red(up) 80.2961 46.6979 41.0052 230 +red(up) 59.9865 89.9865 49.9911 28 +red(up) 20 79.9919 79.9909 27 +red(up) 57.1769 47.5048 65.6683 26 +red(up) 20 79.9953 79.9993 25 +red(up) 42.789 64.5154 63.58 234 +green(front) 45.0054 49.9952 30 205 +red(up) 45.0392 50.0311 69.9999 210 +red(up) 45.0217 50.0523 69.9999 21 +red(up) 45.048 50.0139 69.9999 20 +red(up) 20 74.33 79.9703 19 +red(up) 73.2943 73.0062 51.2709 201 +red(up) 67.1922 73.1422 60.3843 17 +red(up) 20 67.9033 79.9872 16 +green(front) 83.2871 30.0631 33.5019 206 +red(up) 20 61.355 79.971 14 +green(front) 54.3401 84.3401 45.4725 240 +red(up) 75.8959 72.908 54.022 12 +green(front) 38.0077 68.4453 46.7018 223 +green(front) 20 28.9017 79.9744 226 +red(up) 34.4601 51.6282 66.9192 9 +red(up) 44.9966 50.0499 69.9999 8 +red(up) 20 79.9913 79.9748 7 +red(up) 45.0413 50.0282 69.9999 6 +red(up) 59.9861 89.9861 49.9906 5 +red(up) 52.8901 52.1295 68.2541 4 +red(up) 59.9922 89.9922 50.0026 237 +green(front) 20 61.5154 79.9849 231 +green(front) 50.0507 46.0925 31.0468 265 diff --git a/examples/S95_regression/output_270/surfacereact_270_out.txt b/examples/S95_regression/output_270/surfacereact_270_out.txt new file mode 100644 index 00000000..baadf4ca --- /dev/null +++ b/examples/S95_regression/output_270/surfacereact_270_out.txt @@ -0,0 +1,21 @@ +red(solution) 0 5 1 +green(up) 9.45933 0 21 +green(up) 7.58455 0 20 +green(up) -8.11757 0 19 +green(up) -6.67092 0 18 +green(up) -5.87964 0 35 +green(up) 0.0136582 0 33 +green(up) 8.55841 0 15 +green(up) -2.93269 0 29 +green(up) -5.41287 0 13 +green(up) 4.70026 0 39 +blue(solution) -4.59326 -3.23807 36 +blue(solution) 3.59666 -1.83135 24 +blue(solution) 3.62746 8.79371 9 +blue(solution) -5.11063 -2.95011 34 +blue(solution) -7.20791 -4.58835 32 +blue(solution) -5.65203 -6.79775 26 +blue(solution) -5.7262 -8.01482 22 +blue(solution) -3.54888 -6.28803 30 +blue(solution) 4.20214 -8.00551 28 +blue(solution) 0.61065 -1.10726 38 diff --git a/examples/S95_regression/output_270/tracking2_270_out.txt b/examples/S95_regression/output_270/tracking2_270_out.txt new file mode 100644 index 00000000..cb3e9c5c --- /dev/null +++ b/examples/S95_regression/output_270/tracking2_270_out.txt @@ -0,0 +1,176 @@ +0 ligand solution 1 6.76788 12.0152 +0.014 rxn1 7.09641 11.9423 36 1 36.1 +0.1 bound solution 36.1 7.09641 11.9423 +0.2 bound solution 36.1 7.09641 11.9423 +0.291 rxn2 7.09641 11.9423 36.1 36 1 +0.3 ligand solution 1 7.96686 11.4353 +0.4 ligand solution 1 7.59191 11.1662 +0.5 ligand solution 1 7.72129 10.8823 +0.6 ligand solution 1 7.93487 10.9013 +0.7 ligand solution 1 7.55038 10.519 +0.8 ligand solution 1 7.55261 10.4015 +0.9 ligand solution 1 7.87453 10.3422 +1 ligand solution 1 8.24744 10.7071 +1.1 ligand solution 1 9.08277 11.1614 +1.2 ligand solution 1 8.72783 11.2821 +1.3 ligand solution 1 8.9917 11.7902 +1.4 ligand solution 1 8.8376 11.6893 +1.5 ligand solution 1 9.12092 11.8374 +1.6 ligand solution 1 8.84945 11.2329 +1.614 rxn1 5.90866 12.4553 8 3 8.3 +1.7 ligand solution 1 8.44003 10.3319 +1.8 ligand solution 1 8.72777 9.82268 +1.889 rxn2 5.90866 12.4553 8.3 8 3 +1.9 ligand solution 1 9.16426 10.0411 +2 ligand solution 1 9.199 10.3038 +2.067 rxn1 5.27978 14.3302 42 5 42.5 +2.1 ligand solution 1 8.11996 10.1596 +2.2 ligand solution 1 8.84545 9.5144 +2.3 ligand solution 1 9.25992 9.60107 +2.4 ligand solution 1 8.64947 8.99276 +2.5 ligand solution 1 8.67268 8.18374 +2.6 ligand solution 1 8.36745 8.43187 +2.7 ligand solution 1 8.36482 7.69101 +2.776 rxn2 5.27978 14.3302 42.5 42 5 +2.8 ligand solution 1 7.70224 7.18422 +2.9 ligand solution 1 6.98938 6.95571 +2.979 rxn1 5.27978 14.3302 42 5 42.5 +3 ligand solution 1 6.70978 6.68285 +3.1 ligand solution 1 6.51972 6.66405 +3.2 ligand solution 1 6.50496 6.62522 +3.3 ligand solution 1 6.76499 6.54719 +3.4 ligand solution 1 6.35904 6.259 +3.447 rxn1 17.5066 4.90613 6 4 6.4 +3.5 ligand solution 1 6.59667 6.36225 +3.6 ligand solution 1 6.30089 5.78757 +3.7 ligand solution 1 6.34715 5.48 +3.731 rxn1 6.28262 5.07328 50 1 50.1 +3.8 bound solution 50.1 6.28262 5.07328 +3.9 bound solution 50.1 6.28262 5.07328 +4 bound solution 50.1 6.28262 5.07328 +4.1 bound solution 50.1 6.28262 5.07328 +4.134 rxn2 5.27978 14.3302 42.5 42 5 +4.2 bound solution 50.1 6.28262 5.07328 +4.3 bound solution 50.1 6.28262 5.07328 +4.4 bound solution 50.1 6.28262 5.07328 +4.5 bound solution 50.1 6.28262 5.07328 +4.6 bound solution 50.1 6.28262 5.07328 +4.7 bound solution 50.1 6.28262 5.07328 +4.8 bound solution 50.1 6.28262 5.07328 +4.9 bound solution 50.1 6.28262 5.07328 +5 bound solution 50.1 6.28262 5.07328 +5.082 rxn2 17.5066 4.90613 6.4 6 4 +5.1 bound solution 50.1 6.28262 5.07328 +5.2 bound solution 50.1 6.28262 5.07328 +5.3 bound solution 50.1 6.28262 5.07328 +5.4 bound solution 50.1 6.28262 5.07328 +5.5 bound solution 50.1 6.28262 5.07328 +5.6 bound solution 50.1 6.28262 5.07328 +5.7 bound solution 50.1 6.28262 5.07328 +5.8 bound solution 50.1 6.28262 5.07328 +5.9 bound solution 50.1 6.28262 5.07328 +6 bound solution 50.1 6.28262 5.07328 +6.082 rxn1 5.31847 18.1176 19 3 19.3 +6.1 bound solution 50.1 6.28262 5.07328 +6.2 bound solution 50.1 6.28262 5.07328 +6.3 bound solution 50.1 6.28262 5.07328 +6.4 bound solution 50.1 6.28262 5.07328 +6.5 bound solution 50.1 6.28262 5.07328 +6.6 bound solution 50.1 6.28262 5.07328 +6.655 rxn2 6.28262 5.07328 50.1 50 1 +6.7 ligand solution 1 6.69894 4.19476 +6.8 ligand solution 1 6.64634 3.41367 +6.9 ligand solution 1 6.79971 3.05696 +7 ligand solution 1 6.82521 2.86074 +7.1 ligand solution 1 6.76505 2.38204 +7.2 ligand solution 1 5.56261 2.79643 +7.3 ligand solution 1 5.03355 2.58969 +7.4 ligand solution 1 4.83253 2.27753 +7.5 ligand solution 1 4.39595 2.77547 +7.6 ligand solution 1 4.56149 2.93015 +7.7 ligand solution 1 4.21901 2.65197 +7.703 rxn2 5.31847 18.1176 19.3 19 3 +7.8 ligand solution 1 4.16511 2.27216 +7.9 ligand solution 1 4.32621 1.73308 +7.938 rxn1 5.31847 18.1176 19 3 19.3 +8 ligand solution 1 4.24922 1.87175 +8.1 ligand solution 1 4.10818 2.67822 +8.2 ligand solution 1 4.00463 2.10573 +8.3 ligand solution 1 4.4318 2.42156 +8.4 ligand solution 1 5.30807 1.95329 +8.455 rxn1 18.388 15.8796 16 2 16.2 +8.5 ligand solution 1 5.2637 1.76078 +8.511 rxn2 5.31847 18.1176 19.3 19 3 +8.6 ligand solution 1 5.09758 1.49697 +8.618 rxn2 18.388 15.8796 16.2 16 2 +8.7 ligand solution 1 5.19737 1.82954 +8.8 ligand solution 1 4.95903 1.26336 +8.9 ligand solution 1 5.62026 1.76191 +9 ligand solution 1 4.93215 1.89535 +9.1 ligand solution 1 4.97165 1.88518 +9.2 ligand solution 1 4.91031 2.74413 +9.3 ligand solution 1 5.05822 2.76724 +9.311 rxn1 18.388 15.8796 16 2 16.2 +9.4 ligand solution 1 5.25105 2.81833 +9.5 ligand solution 1 4.94218 2.29665 +9.6 ligand solution 1 4.44985 2.44181 +9.7 ligand solution 1 4.08421 2.33929 +9.8 ligand solution 1 3.84432 3.66526 +9.9 ligand solution 1 3.91299 3.13396 +9.965 rxn1 4.79306 17.6251 41 5 41.5 +9.993 rxn2 18.388 15.8796 16.2 16 2 +10 ligand solution 1 4.3807 3.22972 +ligand(solution) 18.8445 4.50698 4 +ligand(solution) 4.35258 3.17171 1 +ligand(solution) 5.11896 14.8474 3 +ligand(solution) 18.2635 16.9065 2 +receptor(solution) 14.296 1.48288 55 +receptor(solution) 7.14051 6.01941 54 +receptor(solution) 16.6333 13.9123 53 +receptor(solution) 0.749066 18.5303 52 +receptor(solution) 8.13017 18.9948 51 +receptor(solution) 5.27978 14.3302 42 +receptor(solution) 7.96505 3.81262 49 +receptor(solution) 11.7268 12.9451 48 +receptor(solution) 0.106137 1.52591 47 +receptor(solution) 8.0794 9.07028 46 +receptor(solution) 9.47731 9.80303 45 +receptor(solution) 1.13221 1.07383 44 +receptor(solution) 18.9146 3.05483 43 +receptor(solution) 5.90866 12.4553 8 +bound(solution) 4.79306 17.6251 41.5 +receptor(solution) 9.46634 4.93424 40 +receptor(solution) 13.7051 10.7209 39 +receptor(solution) 11.8268 10.5892 38 +receptor(solution) 0.0221131 18.402 37 +receptor(solution) 6.28262 5.07328 50 +receptor(solution) 14.0249 10.4549 35 +receptor(solution) 11.4928 9.98726 34 +receptor(solution) 11.3523 5.4902 33 +receptor(solution) 4.77668 19.6899 32 +receptor(solution) 3.88261 10.7182 31 +receptor(solution) 13.0525 6.40464 30 +receptor(solution) 1.20084 13.2152 29 +receptor(solution) 6.58787 9.07437 28 +receptor(solution) 18.7243 16.3712 27 +receptor(solution) 18.6664 2.63443 26 +receptor(solution) 3.81283 0.671224 25 +receptor(solution) 0.0546456 10.0803 24 +receptor(solution) 15.9897 4.68378 23 +receptor(solution) 4.19353 0.451662 22 +receptor(solution) 1.36894 0.540666 21 +receptor(solution) 16.3079 2.41545 20 +receptor(solution) 17.5066 4.90613 6 +receptor(solution) 7.02619 16.6709 18 +receptor(solution) 11.2133 5.29974 17 +receptor(solution) 5.31847 18.1176 19 +receptor(solution) 2.99837 1.44159 15 +receptor(solution) 18.3689 12.9327 14 +receptor(solution) 8.31003 15.4129 13 +receptor(solution) 13.3832 9.98634 12 +receptor(solution) 15.1562 8.17162 11 +receptor(solution) 4.37569 8.69769 10 +receptor(solution) 1.8378 5.18318 9 +receptor(solution) 7.09641 11.9423 36 +receptor(solution) 5.76463 8.09471 7 +receptor(solution) 18.388 15.8796 16 diff --git a/examples/S95_regression/output_270/tracking_270_out.txt b/examples/S95_regression/output_270/tracking_270_out.txt new file mode 100644 index 00000000..f9e817c5 --- /dev/null +++ b/examples/S95_regression/output_270/tracking_270_out.txt @@ -0,0 +1,1112 @@ +0 ligand solution 1 6.76788 12.0152 +0.1 ligand solution 1 5.79295 11.8566 +0.114 rxn1 5.90866 12.4553 8 1 1 +0.116 rxn2 5.90866 12.4553 1 53 1 +0.2 ligand solution 1 6.62166 12.1916 +0.3 ligand solution 1 7.24839 11.6841 +0.4 ligand solution 1 8.30407 11.6365 +0.5 ligand solution 1 8.69988 11.2673 +0.6 ligand solution 1 8.8167 11.4898 +0.7 ligand solution 1 8.86146 11.1703 +0.8 ligand solution 1 8.87194 10.954 +0.9 ligand solution 1 9.13917 10.8584 +1 ligand solution 1 9.13404 10.5336 +1.1 ligand solution 1 9.79677 10.514 +1.2 ligand solution 1 9.83255 10.8556 +1.3 ligand solution 1 9.28777 10.6824 +1.4 ligand solution 1 10.0666 10.3078 +1.45 rxn1 9.47731 9.80303 45 1 1 +1.5 bound solution 1 9.47731 9.80303 +1.6 bound solution 1 9.47731 9.80303 +1.7 bound solution 1 9.47731 9.80303 +1.8 bound solution 1 9.47731 9.80303 +1.9 bound solution 1 9.47731 9.80303 +2 bound solution 1 9.47731 9.80303 +2.1 bound solution 1 9.47731 9.80303 +2.2 bound solution 1 9.47731 9.80303 +2.3 bound solution 1 9.47731 9.80303 +2.4 bound solution 1 9.47731 9.80303 +2.5 bound solution 1 9.47731 9.80303 +2.6 bound solution 1 9.47731 9.80303 +2.66 rxn2 9.47731 9.80303 1 56 1 +2.7 ligand solution 1 10.0841 9.26687 +2.8 ligand solution 1 10.3351 9.49472 +2.9 ligand solution 1 10.865 9.34753 +3 ligand solution 1 10.0177 8.95491 +3.1 ligand solution 1 9.49806 8.77481 +3.2 ligand solution 1 9.62785 8.74483 +3.3 ligand solution 1 9.73536 8.86415 +3.4 ligand solution 1 10.4708 7.96317 +3.5 ligand solution 1 10.4589 7.35389 +3.6 ligand solution 1 10.714 6.85089 +3.7 ligand solution 1 10.4556 6.30841 +3.8 ligand solution 1 9.99811 6.91982 +3.9 ligand solution 1 9.85999 7.53355 +4 ligand solution 1 9.85009 7.45539 +4.1 ligand solution 1 9.88224 7.12168 +4.2 ligand solution 1 10.1372 7.2067 +4.3 ligand solution 1 10.621 7.55458 +4.4 ligand solution 1 10.8292 6.48589 +4.5 ligand solution 1 11.332 7.81561 +4.6 ligand solution 1 11.2385 7.11948 +4.7 ligand solution 1 10.6364 6.85523 +4.8 ligand solution 1 10.5874 7.56316 +4.9 ligand solution 1 11.0324 7.17271 +5 ligand solution 1 10.9364 7.45626 +5.1 ligand solution 1 10.5974 8.36884 +5.2 ligand solution 1 10.8721 8.30774 +5.3 ligand solution 1 10.8324 8.92446 +5.4 ligand solution 1 10.6167 9.51621 +5.5 ligand solution 1 10.9112 9.34298 +5.6 ligand solution 1 11.3408 8.88687 +5.7 ligand solution 1 11.9426 8.82299 +5.8 ligand solution 1 12.2831 9.29526 +5.9 ligand solution 1 12.9756 8.89251 +6 ligand solution 1 13.3833 8.54306 +6.1 ligand solution 1 13.8555 7.64615 +6.2 ligand solution 1 13.631 7.31229 +6.3 ligand solution 1 13.4149 6.97052 +6.4 ligand solution 1 13.1445 7.26749 +6.456 rxn1 13.0525 6.40464 30 1 1 +6.5 bound solution 1 13.0525 6.40464 +6.6 bound solution 1 13.0525 6.40464 +6.657 rxn2 13.0525 6.40464 1 59 1 +6.7 ligand solution 1 12.6745 5.0519 +6.8 ligand solution 1 12.5303 4.6168 +6.9 ligand solution 1 13.4794 5.1804 +7 ligand solution 1 13.1059 5.45725 +7.1 ligand solution 1 12.6937 5.42806 +7.2 ligand solution 1 12.0935 4.70316 +7.3 ligand solution 1 12.4177 5.14137 +7.4 ligand solution 1 12.5461 5.52025 +7.5 ligand solution 1 12.6971 5.61158 +7.6 ligand solution 1 13.2066 5.54868 +7.7 ligand solution 1 13.0507 5.16255 +7.8 ligand solution 1 13.3558 6.39027 +7.816 rxn1 13.0525 6.40464 59 1 1 +7.9 bound solution 1 13.0525 6.40464 +7.969 rxn2 13.0525 6.40464 1 62 1 +8 ligand solution 1 12.8733 5.36137 +8.1 ligand solution 1 12.8699 5.12818 +8.2 ligand solution 1 12.4279 4.95178 +8.3 ligand solution 1 12.7267 4.43549 +8.4 ligand solution 1 13.0421 5.80242 +8.5 ligand solution 1 13.6204 5.90771 +8.6 ligand solution 1 13.1638 5.50157 +8.7 ligand solution 1 13.158 5.36303 +8.8 ligand solution 1 12.9524 4.9958 +8.9 ligand solution 1 13.4665 5.52825 +9 ligand solution 1 13.2846 5.0179 +9.1 ligand solution 1 13.4815 5.71922 +9.2 ligand solution 1 12.6572 5.68665 +9.3 ligand solution 1 13.0189 5.87484 +9.4 ligand solution 1 12.81 5.36292 +9.5 ligand solution 1 12.2203 5.67537 +9.6 ligand solution 1 12.2225 5.57021 +9.7 ligand solution 1 12.5262 5.15821 +9.8 ligand solution 1 12.2307 5.07725 +9.9 ligand solution 1 12.373 4.78023 +10 ligand solution 1 12.3721 4.32273 +10.1 ligand solution 1 12.999 4.1208 +10.2 ligand solution 1 13.1609 3.9025 +10.3 ligand solution 1 13.3621 3.7559 +10.4 ligand solution 1 13.0465 3.72804 +10.5 ligand solution 1 13.0849 4.31342 +10.6 ligand solution 1 12.7971 4.59597 +10.7 ligand solution 1 12.9619 4.41911 +10.8 ligand solution 1 13.2951 4.9922 +10.9 ligand solution 1 13.1065 4.78236 +11 ligand solution 1 12.3034 4.6486 +11.1 ligand solution 1 12.2867 4.52447 +11.2 ligand solution 1 11.983 4.66936 +11.3 ligand solution 1 12.4896 5.49311 +11.4 ligand solution 1 12.4892 5.94916 +11.5 ligand solution 1 12.5244 5.97734 +11.6 ligand solution 1 12.8457 6.08218 +11.606 rxn1 13.0525 6.40464 62 1 1 +11.607 rxn2 13.0525 6.40464 1 65 1 +11.7 ligand solution 1 11.9781 7.47458 +11.8 ligand solution 1 12.1743 7.51501 +11.9 ligand solution 1 12.1328 8.17847 +12 ligand solution 1 12.9054 7.9119 +12.1 ligand solution 1 13.3282 7.89326 +12.2 ligand solution 1 13.4696 7.73327 +12.3 ligand solution 1 13.3892 7.19254 +12.349 rxn1 13.0525 6.40464 65 1 1 +12.4 bound solution 1 13.0525 6.40464 +12.5 bound solution 1 13.0525 6.40464 +12.6 bound solution 1 13.0525 6.40464 +12.7 bound solution 1 13.0525 6.40464 +12.8 bound solution 1 13.0525 6.40464 +12.9 bound solution 1 13.0525 6.40464 +13 bound solution 1 13.0525 6.40464 +13.1 bound solution 1 13.0525 6.40464 +13.2 bound solution 1 13.0525 6.40464 +13.3 bound solution 1 13.0525 6.40464 +13.4 bound solution 1 13.0525 6.40464 +13.5 bound solution 1 13.0525 6.40464 +13.6 bound solution 1 13.0525 6.40464 +13.7 bound solution 1 13.0525 6.40464 +13.8 bound solution 1 13.0525 6.40464 +13.9 bound solution 1 13.0525 6.40464 +14 bound solution 1 13.0525 6.40464 +14.005 rxn2 13.0525 6.40464 1 68 1 +14.067 rxn1 11.3523 5.4902 33 1 1 +14.1 bound solution 1 11.3523 5.4902 +14.2 bound solution 1 11.3523 5.4902 +14.3 bound solution 1 11.3523 5.4902 +14.4 bound solution 1 11.3523 5.4902 +14.448 rxn2 11.3523 5.4902 1 71 1 +14.5 ligand solution 1 11.0799 6.17253 +14.6 ligand solution 1 11.6305 5.86646 +14.7 ligand solution 1 11.6956 7.18539 +14.8 ligand solution 1 11.6903 6.88076 +14.9 ligand solution 1 12.0957 7.96706 +15 ligand solution 1 12.4178 7.59594 +15.1 ligand solution 1 13.4992 8.63348 +15.2 ligand solution 1 14.0165 7.56621 +15.3 ligand solution 1 14.0684 8.46515 +15.4 ligand solution 1 13.6326 9.39312 +15.5 ligand solution 1 13.9699 9.25981 +15.6 ligand solution 1 13.8167 9.15277 +15.7 ligand solution 1 13.4697 9.6604 +15.8 ligand solution 1 12.7868 9.41657 +15.9 ligand solution 1 12.5177 9.19587 +16 ligand solution 1 11.8524 9.62038 +16.015 rxn1 11.4928 9.98726 34 1 1 +16.1 bound solution 1 11.4928 9.98726 +16.12 rxn2 11.4928 9.98726 1 74 1 +16.2 ligand solution 1 11.2185 9.4747 +16.3 ligand solution 1 11.9787 9.47061 +16.4 ligand solution 1 12.2925 9.38465 +16.5 ligand solution 1 12.9348 9.59305 +16.511 rxn1 13.3832 9.98634 12 1 1 +16.6 bound solution 1 13.3832 9.98634 +16.7 bound solution 1 13.3832 9.98634 +16.8 bound solution 1 13.3832 9.98634 +16.9 bound solution 1 13.3832 9.98634 +17 bound solution 1 13.3832 9.98634 +17.1 bound solution 1 13.3832 9.98634 +17.2 bound solution 1 13.3832 9.98634 +17.3 bound solution 1 13.3832 9.98634 +17.4 bound solution 1 13.3832 9.98634 +17.5 bound solution 1 13.3832 9.98634 +17.6 bound solution 1 13.3832 9.98634 +17.7 bound solution 1 13.3832 9.98634 +17.8 bound solution 1 13.3832 9.98634 +17.9 bound solution 1 13.3832 9.98634 +18 bound solution 1 13.3832 9.98634 +18.1 bound solution 1 13.3832 9.98634 +18.2 bound solution 1 13.3832 9.98634 +18.3 bound solution 1 13.3832 9.98634 +18.4 bound solution 1 13.3832 9.98634 +18.432 rxn2 13.3832 9.98634 1 77 1 +18.433 rxn1 14.0249 10.4549 35 1 1 +18.5 bound solution 1 14.0249 10.4549 +18.6 bound solution 1 14.0249 10.4549 +18.7 bound solution 1 14.0249 10.4549 +18.763 rxn2 14.0249 10.4549 1 80 1 +18.8 ligand solution 1 14.8448 11.2496 +18.9 ligand solution 1 14.641 11.5146 +19 ligand solution 1 14.498 12.0181 +19.1 ligand solution 1 14.1996 12.358 +19.2 ligand solution 1 14.1173 12.2904 +19.3 ligand solution 1 14.3852 12.9946 +19.4 ligand solution 1 14.2111 12.9994 +19.5 ligand solution 1 14.8063 12.5017 +19.6 ligand solution 1 14.1137 12.7008 +19.7 ligand solution 1 14.5429 12.4043 +19.8 ligand solution 1 14.7969 11.9277 +19.9 ligand solution 1 14.7515 11.4342 +20 ligand solution 1 14.5757 11.6434 +20.1 ligand solution 1 14.3967 11.327 +20.2 ligand solution 1 13.9506 11.2311 +20.21 rxn1 13.7051 10.7209 39 1 1 +20.3 bound solution 1 13.7051 10.7209 +20.4 bound solution 1 13.7051 10.7209 +20.5 bound solution 1 13.7051 10.7209 +20.6 bound solution 1 13.7051 10.7209 +20.7 bound solution 1 13.7051 10.7209 +20.8 bound solution 1 13.7051 10.7209 +20.864 rxn2 13.7051 10.7209 1 83 1 +20.9 ligand solution 1 12.8984 11.098 +21 ligand solution 1 12.8839 11.448 +21.1 ligand solution 1 12.848 11.2678 +21.2 ligand solution 1 12.6662 11.3623 +21.3 ligand solution 1 13.2093 11.5173 +21.4 ligand solution 1 13.97 11.9611 +21.5 ligand solution 1 14.8508 12.2854 +21.6 ligand solution 1 14.6977 12.3838 +21.7 ligand solution 1 14.9341 13.0509 +21.8 ligand solution 1 14.9233 12.6817 +21.9 ligand solution 1 13.6716 13.2066 +22 ligand solution 1 12.9429 13.0776 +22.1 ligand solution 1 12.8279 13.4996 +22.2 ligand solution 1 13.134 13.6235 +22.3 ligand solution 1 13.3311 13.6654 +22.4 ligand solution 1 13.9099 13.8513 +22.5 ligand solution 1 13.5989 14.2554 +22.6 ligand solution 1 13.7644 13.7521 +22.7 ligand solution 1 13.6203 13.4081 +22.8 ligand solution 1 13.7624 13.1312 +22.9 ligand solution 1 14.1425 12.85 +23 ligand solution 1 15.0623 14.1342 +23.1 ligand solution 1 14.3679 13.7985 +23.2 ligand solution 1 13.7874 13.7996 +23.3 ligand solution 1 14.0554 13.3645 +23.4 ligand solution 1 14.1705 13.5193 +23.5 ligand solution 1 14.1641 13.2663 +23.6 ligand solution 1 14.2542 12.6057 +23.7 ligand solution 1 14.6491 11.9388 +23.8 ligand solution 1 13.8675 11.9496 +23.9 ligand solution 1 13.8196 13.1695 +24 ligand solution 1 13.733 12.9881 +24.1 ligand solution 1 13.837 12.3647 +24.2 ligand solution 1 13.9878 13.0023 +24.3 ligand solution 1 13.7223 12.675 +24.4 ligand solution 1 14.178 12.9937 +24.5 ligand solution 1 14.2072 12.9721 +24.6 ligand solution 1 14.4676 13.4827 +24.7 ligand solution 1 13.9551 13.2443 +24.8 ligand solution 1 13.5016 12.9821 +24.9 ligand solution 1 13.9903 14.1518 +25 ligand solution 1 14.6286 13.464 +25.1 ligand solution 1 14.8867 14.5676 +25.2 ligand solution 1 14.6585 14.6434 +25.3 ligand solution 1 14.9867 13.7141 +25.4 ligand solution 1 15.4197 14.2032 +25.5 ligand solution 1 16.2307 14.0293 +25.6 ligand solution 1 16.0267 13.7763 +25.7 ligand solution 1 14.8724 13.8868 +25.8 ligand solution 1 14.4583 13.7195 +25.9 ligand solution 1 14.5231 13.8856 +26 ligand solution 1 15.1814 14.5266 +26.1 ligand solution 1 15.0596 15.1128 +26.2 ligand solution 1 15.3717 14.7504 +26.3 ligand solution 1 16.0388 15.4643 +26.4 ligand solution 1 15.9461 16.188 +26.5 ligand solution 1 16.0469 15.7492 +26.6 ligand solution 1 16.0666 16.7567 +26.7 ligand solution 1 15.795 17.1096 +26.8 ligand solution 1 16.1337 17.6299 +26.9 ligand solution 1 16.3806 17.1515 +27 ligand solution 1 16.1464 16.8301 +27.1 ligand solution 1 16.7044 16.1684 +27.2 ligand solution 1 16.4824 16.5559 +27.3 ligand solution 1 16.7351 16.9413 +27.4 ligand solution 1 16.6527 17.2137 +27.5 ligand solution 1 17.0482 17.1238 +27.6 ligand solution 1 17.3265 17.8636 +27.7 ligand solution 1 18.242 17.9054 +27.8 ligand solution 1 17.7353 17.614 +27.9 ligand solution 1 17.7541 17.8929 +28 ligand solution 1 17.8236 17.3291 +28.1 ligand solution 1 17.1574 17.5021 +28.2 ligand solution 1 16.6338 17.3029 +28.3 ligand solution 1 16.983 17.0547 +28.4 ligand solution 1 16.8071 17.3029 +28.5 ligand solution 1 17.0339 17.0261 +28.6 ligand solution 1 17.886 17.5514 +28.7 ligand solution 1 17.7323 17.3973 +28.8 ligand solution 1 17.6628 17.9324 +28.9 ligand solution 1 17.5544 17.4994 +29 ligand solution 1 17.508 17.4064 +29.1 ligand solution 1 17.4673 17.7464 +29.2 ligand solution 1 17.3383 17.3236 +29.3 ligand solution 1 17.0384 16.7033 +29.4 ligand solution 1 16.8374 16.6841 +29.5 ligand solution 1 16.8029 17.3245 +29.6 ligand solution 1 16.5936 17.1785 +29.7 ligand solution 1 17.5028 17.8521 +29.8 ligand solution 1 17.5139 17.6322 +29.9 ligand solution 1 17.9407 17.0568 +30 ligand solution 1 17.761 17.4069 +30.1 ligand solution 1 17.4178 17.5482 +30.2 ligand solution 1 17.4712 17.2372 +30.3 ligand solution 1 17.9952 16.7703 +30.4 ligand solution 1 17.5603 16.0916 +30.5 ligand solution 1 17.4571 16.2761 +30.6 ligand solution 1 18.0403 16.467 +30.7 ligand solution 1 18.2031 16.2817 +30.742 rxn1 18.388 15.8796 16 1 1 +30.8 bound solution 1 18.388 15.8796 +30.9 bound solution 1 18.388 15.8796 +31 bound solution 1 18.388 15.8796 +31.1 bound solution 1 18.388 15.8796 +31.2 bound solution 1 18.388 15.8796 +31.238 rxn2 18.388 15.8796 1 86 1 +31.3 ligand solution 1 17.8555 15.3696 +31.4 ligand solution 1 17.8 14.7849 +31.5 ligand solution 1 18.2786 15.2514 +31.6 ligand solution 1 17.5801 15.3851 +31.7 ligand solution 1 17.6155 14.924 +31.8 ligand solution 1 17.7249 14.7879 +31.9 ligand solution 1 17.6592 13.9134 +32 ligand solution 1 17.4569 13.782 +32.1 ligand solution 1 16.9379 13.5909 +32.2 ligand solution 1 17.4224 14.1883 +32.3 ligand solution 1 17.9848 14.6794 +32.4 ligand solution 1 18.8965 14.9609 +32.5 ligand solution 1 18.7882 14.6062 +32.6 ligand solution 1 18.427 14.9603 +32.684 rxn1 18.7243 16.3712 27 1 1 +32.7 bound solution 1 18.7243 16.3712 +32.8 bound solution 1 18.7243 16.3712 +32.9 bound solution 1 18.7243 16.3712 +33 bound solution 1 18.7243 16.3712 +33.1 bound solution 1 18.7243 16.3712 +33.2 bound solution 1 18.7243 16.3712 +33.3 bound solution 1 18.7243 16.3712 +33.4 bound solution 1 18.7243 16.3712 +33.436 rxn2 18.7243 16.3712 1 89 1 +33.5 ligand solution 1 19.7136 15.9482 +33.6 ligand solution 1 19.7432 15.6021 +33.7 ligand solution 1 19.6321 16.0479 +33.8 ligand solution 1 19.4945 15.5523 +33.9 ligand solution 1 19.2901 16.3234 +33.918 rxn1 18.7243 16.3712 89 1 1 +33.956 rxn2 18.7243 16.3712 1 92 1 +34 ligand solution 1 17.9523 15.7137 +34.1 ligand solution 1 17.6677 15.8219 +34.173 rxn1 18.388 15.8796 86 1 1 +34.2 bound solution 1 18.388 15.8796 +34.3 bound solution 1 18.388 15.8796 +34.4 bound solution 1 18.388 15.8796 +34.5 bound solution 1 18.388 15.8796 +34.6 bound solution 1 18.388 15.8796 +34.7 bound solution 1 18.388 15.8796 +34.8 bound solution 1 18.388 15.8796 +34.9 bound solution 1 18.388 15.8796 +35 bound solution 1 18.388 15.8796 +35.1 bound solution 1 18.388 15.8796 +35.2 bound solution 1 18.388 15.8796 +35.3 bound solution 1 18.388 15.8796 +35.4 bound solution 1 18.388 15.8796 +35.5 bound solution 1 18.388 15.8796 +35.6 bound solution 1 18.388 15.8796 +35.7 bound solution 1 18.388 15.8796 +35.8 bound solution 1 18.388 15.8796 +35.9 bound solution 1 18.388 15.8796 +36 bound solution 1 18.388 15.8796 +36.1 bound solution 1 18.388 15.8796 +36.2 bound solution 1 18.388 15.8796 +36.3 bound solution 1 18.388 15.8796 +36.4 bound solution 1 18.388 15.8796 +36.5 bound solution 1 18.388 15.8796 +36.6 bound solution 1 18.388 15.8796 +36.7 bound solution 1 18.388 15.8796 +36.8 bound solution 1 18.388 15.8796 +36.9 bound solution 1 18.388 15.8796 +37 bound solution 1 18.388 15.8796 +37.1 bound solution 1 18.388 15.8796 +37.2 bound solution 1 18.388 15.8796 +37.3 bound solution 1 18.388 15.8796 +37.4 bound solution 1 18.388 15.8796 +37.5 bound solution 1 18.388 15.8796 +37.6 bound solution 1 18.388 15.8796 +37.7 bound solution 1 18.388 15.8796 +37.8 bound solution 1 18.388 15.8796 +37.9 bound solution 1 18.388 15.8796 +38 bound solution 1 18.388 15.8796 +38.1 bound solution 1 18.388 15.8796 +38.2 bound solution 1 18.388 15.8796 +38.273 rxn2 18.388 15.8796 1 95 1 +38.3 ligand solution 1 19.3727 16.0707 +38.342 rxn1 18.7243 16.3712 92 1 1 +38.4 bound solution 1 18.7243 16.3712 +38.449 rxn2 18.7243 16.3712 1 98 1 +38.5 ligand solution 1 18.4442 15.4268 +38.6 ligand solution 1 18.216 14.8659 +38.7 ligand solution 1 18.99 14.4673 +38.8 ligand solution 1 18.8378 14.2754 +38.9 ligand solution 1 18.4097 14.6429 +39 ligand solution 1 18.5062 14.5684 +39.1 ligand solution 1 18.277 14.3612 +39.2 ligand solution 1 19.0279 14.4853 +39.3 ligand solution 1 18.7764 14.3204 +39.4 ligand solution 1 18.625 15.3065 +39.445 rxn1 18.388 15.8796 95 1 1 +39.5 bound solution 1 18.388 15.8796 +39.6 bound solution 1 18.388 15.8796 +39.7 bound solution 1 18.388 15.8796 +39.8 bound solution 1 18.388 15.8796 +39.9 bound solution 1 18.388 15.8796 +40 bound solution 1 18.388 15.8796 +40.1 bound solution 1 18.388 15.8796 +40.2 bound solution 1 18.388 15.8796 +40.3 bound solution 1 18.388 15.8796 +40.4 bound solution 1 18.388 15.8796 +40.5 bound solution 1 18.388 15.8796 +40.527 rxn2 18.388 15.8796 1 101 1 +40.6 ligand solution 1 19.9626 16.6094 +40.7 ligand solution 1 19.8174 16.6438 +40.8 ligand solution 1 19.2184 16.3036 +40.9 ligand solution 1 19.1907 16.5789 +41 ligand solution 1 19.0979 16.7091 +41.039 rxn1 18.7243 16.3712 98 1 1 +41.1 bound solution 1 18.7243 16.3712 +41.137 rxn2 18.7243 16.3712 1 104 1 +41.2 ligand solution 1 19.3546 15.844 +41.229 rxn1 18.7243 16.3712 104 1 1 +41.291 rxn2 18.7243 16.3712 1 107 1 +41.3 ligand solution 1 19.2418 17.3875 +41.4 ligand solution 1 19.5253 17.1595 +41.5 ligand solution 1 18.9736 16.8237 +41.6 ligand solution 1 18.4842 17.2489 +41.7 ligand solution 1 18.8789 17.32 +41.8 ligand solution 1 19.3909 16.9842 +41.9 ligand solution 1 18.5801 17.0524 +41.977 rxn1 18.7243 16.3712 107 1 1 +42 bound solution 1 18.7243 16.3712 +42.1 bound solution 1 18.7243 16.3712 +42.2 bound solution 1 18.7243 16.3712 +42.3 bound solution 1 18.7243 16.3712 +42.4 bound solution 1 18.7243 16.3712 +42.5 bound solution 1 18.7243 16.3712 +42.6 bound solution 1 18.7243 16.3712 +42.7 bound solution 1 18.7243 16.3712 +42.8 bound solution 1 18.7243 16.3712 +42.9 bound solution 1 18.7243 16.3712 +43 bound solution 1 18.7243 16.3712 +43.1 bound solution 1 18.7243 16.3712 +43.165 rxn2 18.7243 16.3712 1 110 1 +43.2 ligand solution 1 18.0233 16.7691 +43.3 ligand solution 1 18.569 17.4215 +43.4 ligand solution 1 18.7676 16.9074 +43.5 ligand solution 1 18.2461 16.9453 +43.6 ligand solution 1 18.3864 16.7824 +43.7 ligand solution 1 18.4342 17.2442 +43.8 ligand solution 1 18.376 17.0903 +43.9 ligand solution 1 17.7615 17.1707 +44 ligand solution 1 16.7403 17.2751 +44.1 ligand solution 1 16.8154 17.6435 +44.2 ligand solution 1 16.8536 18.3695 +44.3 ligand solution 1 16.3304 18.492 +44.4 ligand solution 1 16.2088 18.3254 +44.5 ligand solution 1 16.8829 18.7363 +44.525 rxn1 17.0067 19.1731 2 1 1 +44.592 rxn2 17.0067 19.1731 1 113 1 +44.6 ligand solution 1 17.5688 19.9333 +44.7 ligand solution 1 17.6994 19.584 +44.751 rxn1 17.0067 19.1731 113 1 1 +44.8 bound solution 1 17.0067 19.1731 +44.9 bound solution 1 17.0067 19.1731 +45 bound solution 1 17.0067 19.1731 +45.1 bound solution 1 17.0067 19.1731 +45.2 bound solution 1 17.0067 19.1731 +45.3 bound solution 1 17.0067 19.1731 +45.4 bound solution 1 17.0067 19.1731 +45.5 bound solution 1 17.0067 19.1731 +45.6 bound solution 1 17.0067 19.1731 +45.7 bound solution 1 17.0067 19.1731 +45.739 rxn2 17.0067 19.1731 1 116 1 +45.8 ligand solution 1 16.4732 17.7797 +45.9 ligand solution 1 16.6801 16.4691 +46 ligand solution 1 16.6313 16.2434 +46.1 ligand solution 1 16.5408 15.9457 +46.2 ligand solution 1 16.6909 15.7171 +46.3 ligand solution 1 16.3225 15.5976 +46.4 ligand solution 1 16.7329 15.4483 +46.5 ligand solution 1 16.4607 15.7039 +46.6 ligand solution 1 16.1158 14.8905 +46.7 ligand solution 1 16.3667 14.8583 +46.8 ligand solution 1 16.3009 14.6474 +46.9 ligand solution 1 15.308 14.281 +47 ligand solution 1 15.4353 14.0408 +47.1 ligand solution 1 15.7355 13.6394 +47.2 ligand solution 1 16.5162 13.2245 +47.3 ligand solution 1 15.9812 13.1973 +47.4 ligand solution 1 15.9347 12.9538 +47.5 ligand solution 1 15.9338 12.755 +47.6 ligand solution 1 15.3895 12.6468 +47.7 ligand solution 1 15.8953 12.3241 +47.8 ligand solution 1 15.8215 11.9789 +47.9 ligand solution 1 15.4373 12.0551 +48 ligand solution 1 15.9686 11.6326 +48.1 ligand solution 1 16.1024 11.7736 +48.2 ligand solution 1 16.6005 11.4997 +48.3 ligand solution 1 17.2377 11.8418 +48.4 ligand solution 1 17.2692 12.1386 +48.5 ligand solution 1 16.6189 12.0948 +48.6 ligand solution 1 16.6767 12.0669 +48.7 ligand solution 1 16.7633 12.1587 +48.8 ligand solution 1 16.9865 11.9065 +48.9 ligand solution 1 17.0191 11.8329 +49 ligand solution 1 17.588 11.9022 +49.1 ligand solution 1 17.9964 12.9024 +49.2 ligand solution 1 17.0788 13.0861 +49.3 ligand solution 1 16.7342 12.9803 +49.4 ligand solution 1 16.5218 11.8066 +49.5 ligand solution 1 17.1941 12.8669 +49.6 ligand solution 1 17.524 13.0014 +49.7 ligand solution 1 16.5865 13.0401 +49.8 ligand solution 1 16.1454 13.8078 +49.9 ligand solution 1 16.4293 13.5271 +50 ligand solution 1 16.2552 13.3658 +50.1 ligand solution 1 16.4777 13.2446 +50.2 ligand solution 1 15.7175 13.217 +50.3 ligand solution 1 15.5102 13.7679 +50.4 ligand solution 1 15.9977 14.2436 +50.5 ligand solution 1 16.2723 14.4374 +50.6 ligand solution 1 16.5358 15.0235 +50.7 ligand solution 1 16.124 15.1737 +50.8 ligand solution 1 16.0232 15.8515 +50.9 ligand solution 1 15.8472 16.6089 +51 ligand solution 1 14.5485 16.4128 +51.1 ligand solution 1 15.0424 16.1338 +51.2 ligand solution 1 15.3317 15.9633 +51.3 ligand solution 1 14.5121 16.0823 +51.4 ligand solution 1 14.6111 16.0456 +51.5 ligand solution 1 15.2364 16.6468 +51.6 ligand solution 1 14.2012 17.2153 +51.7 ligand solution 1 14.8519 17.1705 +51.8 ligand solution 1 15.1464 17.3478 +51.9 ligand solution 1 15.1329 17.7317 +52 ligand solution 1 15.0367 17.619 +52.1 ligand solution 1 15.0387 17.3603 +52.2 ligand solution 1 15.1418 18.0497 +52.3 ligand solution 1 14.8917 18.3812 +52.4 ligand solution 1 14.8653 18.3498 +52.5 ligand solution 1 14.3602 18.4948 +52.6 ligand solution 1 13.593 18.3965 +52.7 ligand solution 1 13.5237 18.2779 +52.8 ligand solution 1 13.1539 17.8325 +52.9 ligand solution 1 13.4532 17.6543 +53 ligand solution 1 12.6924 18.2586 +53.1 ligand solution 1 13.0584 18.4337 +53.2 ligand solution 1 13.2427 18.4336 +53.3 ligand solution 1 12.283 18.4701 +53.4 ligand solution 1 12.1187 18.1992 +53.5 ligand solution 1 11.9026 17.6142 +53.6 ligand solution 1 10.4014 17.1972 +53.7 ligand solution 1 11.4098 17.5157 +53.8 ligand solution 1 11.6362 17.2008 +53.9 ligand solution 1 11.5859 16.6261 +54 ligand solution 1 11.9593 17.134 +54.1 ligand solution 1 11.4108 17.7672 +54.2 ligand solution 1 11.0565 17.4807 +54.3 ligand solution 1 10.1653 16.4527 +54.4 ligand solution 1 9.59331 16.7033 +54.5 ligand solution 1 9.98724 17.3923 +54.6 ligand solution 1 9.47145 17.7941 +54.7 ligand solution 1 9.19723 17.9591 +54.8 ligand solution 1 9.51846 17.6435 +54.9 ligand solution 1 9.13236 18.1628 +55 ligand solution 1 8.50633 18.8218 +55.011 rxn1 8.13017 18.9948 51 1 1 +55.1 bound solution 1 8.13017 18.9948 +55.2 bound solution 1 8.13017 18.9948 +55.3 bound solution 1 8.13017 18.9948 +55.4 bound solution 1 8.13017 18.9948 +55.5 bound solution 1 8.13017 18.9948 +55.6 bound solution 1 8.13017 18.9948 +55.7 bound solution 1 8.13017 18.9948 +55.8 bound solution 1 8.13017 18.9948 +55.9 bound solution 1 8.13017 18.9948 +56 bound solution 1 8.13017 18.9948 +56.1 bound solution 1 8.13017 18.9948 +56.2 bound solution 1 8.13017 18.9948 +56.3 bound solution 1 8.13017 18.9948 +56.4 bound solution 1 8.13017 18.9948 +56.5 bound solution 1 8.13017 18.9948 +56.6 bound solution 1 8.13017 18.9948 +56.7 bound solution 1 8.13017 18.9948 +56.8 bound solution 1 8.13017 18.9948 +56.9 bound solution 1 8.13017 18.9948 +57 bound solution 1 8.13017 18.9948 +57.1 bound solution 1 8.13017 18.9948 +57.2 bound solution 1 8.13017 18.9948 +57.3 bound solution 1 8.13017 18.9948 +57.4 bound solution 1 8.13017 18.9948 +57.5 bound solution 1 8.13017 18.9948 +57.6 bound solution 1 8.13017 18.9948 +57.7 bound solution 1 8.13017 18.9948 +57.8 bound solution 1 8.13017 18.9948 +57.9 bound solution 1 8.13017 18.9948 +58 bound solution 1 8.13017 18.9948 +58.1 bound solution 1 8.13017 18.9948 +58.2 bound solution 1 8.13017 18.9948 +58.3 bound solution 1 8.13017 18.9948 +58.4 bound solution 1 8.13017 18.9948 +58.5 bound solution 1 8.13017 18.9948 +58.516 rxn2 8.13017 18.9948 1 119 1 +58.564 rxn1 8.13017 18.9948 119 1 1 +58.6 bound solution 1 8.13017 18.9948 +58.7 bound solution 1 8.13017 18.9948 +58.8 bound solution 1 8.13017 18.9948 +58.9 bound solution 1 8.13017 18.9948 +58.904 rxn2 8.13017 18.9948 1 122 1 +59 ligand solution 1 8.64375 18.3899 +59.1 ligand solution 1 9.54593 19.0225 +59.2 ligand solution 1 8.9073 19.4093 +59.3 ligand solution 1 8.67282 19.9786 +59.4 ligand solution 1 9.45501 19.7835 +59.5 ligand solution 1 9.72481 19.6391 +59.6 ligand solution 1 10.1377 19.712 +59.7 ligand solution 1 9.81954 19.2376 +59.8 ligand solution 1 10.3466 19.4786 +59.9 ligand solution 1 10.1936 19.9895 +60 ligand solution 1 10.7423 19.1856 +60.1 ligand solution 1 9.15751 19.028 +60.2 ligand solution 1 9.75368 19.6157 +60.3 ligand solution 1 10.3701 19.4124 +60.4 ligand solution 1 10.4849 19.6204 +60.5 ligand solution 1 10.7163 19.3208 +60.6 ligand solution 1 12.0244 18.8068 +60.7 ligand solution 1 12.3974 19.2661 +60.8 ligand solution 1 12.4492 19.7745 +60.9 ligand solution 1 12.5795 19.7199 +61 ligand solution 1 12.1268 19.5589 +61.1 ligand solution 1 12.2299 19.6544 +61.2 ligand solution 1 12.0897 19.8667 +61.3 ligand solution 1 12.9636 19.5181 +61.4 ligand solution 1 13.1623 19.6626 +61.5 ligand solution 1 12.9644 19.6316 +61.6 ligand solution 1 12.7688 19.6735 +61.7 ligand solution 1 13.6041 19.8224 +61.8 ligand solution 1 13.8558 19.4887 +61.9 ligand solution 1 14.2355 18.8366 +62 ligand solution 1 13.6359 18.7171 +62.1 ligand solution 1 13.45 18.5598 +62.2 ligand solution 1 13.9692 19.2591 +62.3 ligand solution 1 14.7583 19.7528 +62.4 ligand solution 1 14.6119 19.5972 +62.5 ligand solution 1 14.6431 19.4522 +62.6 ligand solution 1 15.0403 19.5923 +62.7 ligand solution 1 15.3746 19.3538 +62.8 ligand solution 1 15.5149 19.6248 +62.9 ligand solution 1 15.31 19.9725 +63 ligand solution 1 15.9806 19.575 +63.1 ligand solution 1 15.7261 19.7129 +63.2 ligand solution 1 15.1517 19.9207 +63.3 ligand solution 1 14.5595 19.8094 +63.4 ligand solution 1 14.7879 19.1935 +63.5 ligand solution 1 14.0459 19.1173 +63.6 ligand solution 1 14.5754 19.2758 +63.7 ligand solution 1 14.5879 19.522 +63.8 ligand solution 1 14.982 18.9175 +63.9 ligand solution 1 15.4939 19.0299 +64 ligand solution 1 15.6619 18.9861 +64.1 ligand solution 1 15.7537 19.0131 +64.2 ligand solution 1 16.003 19.0651 +64.3 ligand solution 1 15.9711 19.2598 +64.4 ligand solution 1 15.769 19.9083 +64.5 ligand solution 1 15.9108 19.5076 +64.6 ligand solution 1 15.6931 19.8984 +64.7 ligand solution 1 16.364 19.1728 +64.8 ligand solution 1 16.5361 19.4272 +64.9 ligand solution 1 15.7276 19.3664 +65 ligand solution 1 14.7477 18.8835 +65.1 ligand solution 1 14.5459 18.6474 +65.2 ligand solution 1 13.7104 18.468 +65.3 ligand solution 1 13.1987 18.4569 +65.4 ligand solution 1 13.7106 18.0299 +65.5 ligand solution 1 13.2542 18.5879 +65.6 ligand solution 1 13.3425 19.463 +65.7 ligand solution 1 12.8619 19.9245 +65.8 ligand solution 1 13.5158 19.4261 +65.9 ligand solution 1 12.36 19.4785 +66 ligand solution 1 12.3608 19.7473 +66.1 ligand solution 1 12.4527 19.6129 +66.2 ligand solution 1 12.5364 19.9573 +66.3 ligand solution 1 12.2785 19.3881 +66.4 ligand solution 1 12.4233 19.9863 +66.5 ligand solution 1 12.3086 19.6951 +66.6 ligand solution 1 12.7045 19.9945 +66.7 ligand solution 1 12.2945 19.8031 +66.8 ligand solution 1 12.144 19.4765 +66.9 ligand solution 1 11.5861 19.1853 +67 ligand solution 1 11.8388 19.1707 +67.1 ligand solution 1 12.3168 19.1182 +67.2 ligand solution 1 11.6059 19.2884 +67.3 ligand solution 1 11.5884 18.5686 +67.4 ligand solution 1 12.7908 18.9369 +67.5 ligand solution 1 13.0258 18.7819 +67.6 ligand solution 1 12.347 18.8097 +67.7 ligand solution 1 12.224 18.4946 +67.8 ligand solution 1 11.6765 19.6653 +67.9 ligand solution 1 11.8433 19.727 +68 ligand solution 1 12.1189 19.6985 +68.1 ligand solution 1 12.3739 19.285 +68.2 ligand solution 1 12.311 19.8987 +68.3 ligand solution 1 12.5278 19.6316 +68.4 ligand solution 1 12.4284 19.6315 +68.5 ligand solution 1 12.7813 18.8238 +68.6 ligand solution 1 13.0201 18.6925 +68.7 ligand solution 1 13.1228 19.238 +68.8 ligand solution 1 13.2195 19.4737 +68.9 ligand solution 1 13.117 19.738 +69 ligand solution 1 13.0138 19.961 +69.1 ligand solution 1 12.905 19.8487 +69.2 ligand solution 1 12.9893 19.9608 +69.3 ligand solution 1 12.5412 19.1828 +69.4 ligand solution 1 13.1655 18.3349 +69.5 ligand solution 1 13.1264 18.2774 +69.6 ligand solution 1 12.6401 18.522 +69.7 ligand solution 1 12.623 18.5109 +69.8 ligand solution 1 12.2863 18.0753 +69.9 ligand solution 1 12.6917 17.8618 +70 ligand solution 1 12.3367 18.136 +70.1 ligand solution 1 12.0436 18.2037 +70.2 ligand solution 1 11.8834 18.1659 +70.3 ligand solution 1 11.5873 18.6438 +70.4 ligand solution 1 11.0156 18.3926 +70.5 ligand solution 1 10.4967 18.1335 +70.6 ligand solution 1 10.4554 17.8252 +70.7 ligand solution 1 10.51 17.9788 +70.8 ligand solution 1 10.4743 17.984 +70.9 ligand solution 1 9.71106 18.122 +71 ligand solution 1 10.7076 18.6942 +71.1 ligand solution 1 10.1262 19.013 +71.2 ligand solution 1 9.6659 19.4814 +71.3 ligand solution 1 10.5049 19.4636 +71.4 ligand solution 1 10.405 19.6701 +71.5 ligand solution 1 9.64461 18.6798 +71.6 ligand solution 1 9.91352 18.7222 +71.7 ligand solution 1 9.80694 18.9886 +71.8 ligand solution 1 9.97517 19.4003 +71.9 ligand solution 1 10.2195 19.7752 +72 ligand solution 1 10.5982 19.67 +72.1 ligand solution 1 10.4652 19.7069 +72.2 ligand solution 1 11.0078 19.7167 +72.3 ligand solution 1 10.5255 19.7398 +72.4 ligand solution 1 9.97912 19.3227 +72.5 ligand solution 1 10.3152 18.9761 +72.6 ligand solution 1 11.3198 18.7734 +72.7 ligand solution 1 11.2536 19.4179 +72.8 ligand solution 1 10.9776 19.063 +72.9 ligand solution 1 10.752 19.1303 +73 ligand solution 1 11.1908 19.0556 +73.1 ligand solution 1 11.4102 19.1048 +73.2 ligand solution 1 11.3202 18.7501 +73.3 ligand solution 1 10.8571 18.1784 +73.4 ligand solution 1 10.5375 17.657 +73.5 ligand solution 1 10.7571 16.9081 +73.6 ligand solution 1 10.9314 16.7864 +73.7 ligand solution 1 10.8476 17.2325 +73.8 ligand solution 1 10.7034 16.742 +73.9 ligand solution 1 10.5638 16.4617 +74 ligand solution 1 10.8131 16.3521 +74.1 ligand solution 1 10.507 16.4439 +74.2 ligand solution 1 10.8273 15.8714 +74.3 ligand solution 1 10.9579 15.4862 +74.4 ligand solution 1 10.6884 15.8641 +74.5 ligand solution 1 10.5491 15.738 +74.6 ligand solution 1 10.6654 15.6919 +74.7 ligand solution 1 11.5384 15.4523 +74.8 ligand solution 1 11.0157 14.9475 +74.9 ligand solution 1 10.734 15.5168 +75 ligand solution 1 10.6021 15.7953 +75.1 ligand solution 1 10.593 16.0491 +75.2 ligand solution 1 10.0796 16.7101 +75.3 ligand solution 1 9.79058 17.2968 +75.4 ligand solution 1 9.81013 16.6145 +75.5 ligand solution 1 10.1328 16.2539 +75.6 ligand solution 1 10.6256 16.3188 +75.7 ligand solution 1 10.8513 16.8493 +75.8 ligand solution 1 10.8661 16.7249 +75.9 ligand solution 1 11.3363 16.9396 +76 ligand solution 1 10.7575 17.0756 +76.1 ligand solution 1 10.6123 16.9186 +76.2 ligand solution 1 11.902 17.1491 +76.3 ligand solution 1 11.2452 18.127 +76.4 ligand solution 1 11.128 18.8436 +76.5 ligand solution 1 11.3451 18.5356 +76.6 ligand solution 1 11.2012 18.4471 +76.7 ligand solution 1 11.189 17.6419 +76.8 ligand solution 1 10.7825 17.4032 +76.9 ligand solution 1 10.3678 17.1578 +77 ligand solution 1 9.74013 17.7193 +77.1 ligand solution 1 10.1848 17.6202 +77.2 ligand solution 1 9.55557 17.2209 +77.3 ligand solution 1 9.49567 17.1914 +77.4 ligand solution 1 9.48104 17.1327 +77.5 ligand solution 1 9.27231 16.4381 +77.6 ligand solution 1 9.15176 15.7868 +77.7 ligand solution 1 8.68165 16.2391 +77.8 ligand solution 1 8.8529 16.1434 +77.9 ligand solution 1 9.06339 16.2425 +78 ligand solution 1 9.15884 16.4755 +78.1 ligand solution 1 9.13944 16.6414 +78.2 ligand solution 1 8.89845 17.0149 +78.3 ligand solution 1 9.59059 16.9173 +78.4 ligand solution 1 8.96968 16.6156 +78.5 ligand solution 1 8.10061 16.7859 +78.6 ligand solution 1 7.77734 17.0848 +78.7 ligand solution 1 7.41604 17.2323 +78.8 ligand solution 1 7.71555 16.8119 +78.9 ligand solution 1 7.64266 17.1894 +79 ligand solution 1 7.11719 17.7472 +79.1 ligand solution 1 7.82468 17.9709 +79.2 ligand solution 1 7.57023 18.5068 +79.3 ligand solution 1 7.91279 18.1745 +79.4 ligand solution 1 8.56955 18.1507 +79.5 ligand solution 1 8.06681 18.5902 +79.6 ligand solution 1 8.84989 19.1366 +79.7 ligand solution 1 8.92459 18.7767 +79.8 ligand solution 1 8.94256 18.469 +79.9 ligand solution 1 8.58908 18.2046 +80 ligand solution 1 7.96889 18.4278 +80.067 rxn1 8.13017 18.9948 122 1 1 +80.1 bound solution 1 8.13017 18.9948 +80.2 bound solution 1 8.13017 18.9948 +80.3 bound solution 1 8.13017 18.9948 +80.4 bound solution 1 8.13017 18.9948 +80.5 bound solution 1 8.13017 18.9948 +80.6 bound solution 1 8.13017 18.9948 +80.7 bound solution 1 8.13017 18.9948 +80.8 bound solution 1 8.13017 18.9948 +80.9 bound solution 1 8.13017 18.9948 +81 bound solution 1 8.13017 18.9948 +81.1 bound solution 1 8.13017 18.9948 +81.2 bound solution 1 8.13017 18.9948 +81.3 bound solution 1 8.13017 18.9948 +81.4 bound solution 1 8.13017 18.9948 +81.5 bound solution 1 8.13017 18.9948 +81.6 bound solution 1 8.13017 18.9948 +81.7 bound solution 1 8.13017 18.9948 +81.8 bound solution 1 8.13017 18.9948 +81.9 bound solution 1 8.13017 18.9948 +82 bound solution 1 8.13017 18.9948 +82.1 bound solution 1 8.13017 18.9948 +82.2 bound solution 1 8.13017 18.9948 +82.3 bound solution 1 8.13017 18.9948 +82.4 bound solution 1 8.13017 18.9948 +82.5 bound solution 1 8.13017 18.9948 +82.6 bound solution 1 8.13017 18.9948 +82.686 rxn2 8.13017 18.9948 1 125 1 +82.7 ligand solution 1 8.8636 18.4026 +82.8 ligand solution 1 9.31838 18.583 +82.9 ligand solution 1 9.35686 18.9573 +83 ligand solution 1 10.3244 19.477 +83.1 ligand solution 1 10.3163 19.2627 +83.2 ligand solution 1 10.588 19.1327 +83.3 ligand solution 1 9.38141 18.4374 +83.4 ligand solution 1 9.42666 17.9093 +83.5 ligand solution 1 9.27136 17.9671 +83.6 ligand solution 1 9.46291 18.0625 +83.7 ligand solution 1 9.67379 18.1742 +83.8 ligand solution 1 9.38084 18.4362 +83.9 ligand solution 1 9.65524 18.5094 +84 ligand solution 1 9.25312 18.6803 +84.1 ligand solution 1 9.25737 17.8319 +84.2 ligand solution 1 9.11212 18.2334 +84.3 ligand solution 1 9.35434 18.3304 +84.4 ligand solution 1 9.73656 18.441 +84.5 ligand solution 1 9.55928 17.8923 +84.6 ligand solution 1 9.73335 17.7988 +84.7 ligand solution 1 9.49347 18.1773 +84.8 ligand solution 1 9.26731 18.4834 +84.9 ligand solution 1 8.62932 17.983 +85 ligand solution 1 8.17761 18.0067 +85.1 ligand solution 1 8.8955 17.853 +85.2 ligand solution 1 8.82518 17.9139 +85.3 ligand solution 1 8.54764 18.1975 +85.4 ligand solution 1 8.72506 18.8857 +85.499 rxn1 8.13017 18.9948 125 1 1 +85.5 bound solution 1 8.13017 18.9948 +85.6 bound solution 1 8.13017 18.9948 +85.7 bound solution 1 8.13017 18.9948 +85.8 bound solution 1 8.13017 18.9948 +85.9 bound solution 1 8.13017 18.9948 +86 bound solution 1 8.13017 18.9948 +86.056 rxn2 8.13017 18.9948 1 128 1 +86.1 ligand solution 1 8.31029 19.5953 +86.2 ligand solution 1 7.62923 19.9798 +86.3 ligand solution 1 7.65466 19.3655 +86.4 ligand solution 1 7.44349 19.2261 +86.5 ligand solution 1 7.02389 19.5539 +86.6 ligand solution 1 6.46109 19.3186 +86.7 ligand solution 1 6.32663 19.0615 +86.8 ligand solution 1 5.83436 18.4428 +86.9 ligand solution 1 5.71899 18.3257 +87 ligand solution 1 6.19087 18.0933 +87.1 ligand solution 1 6.21614 17.3266 +87.2 ligand solution 1 5.65971 18.0119 +87.3 ligand solution 1 5.91363 18.2089 +87.4 ligand solution 1 5.52543 18.5549 +87.436 rxn1 5.31847 18.1176 19 1 1 +87.5 bound solution 1 5.31847 18.1176 +87.6 bound solution 1 5.31847 18.1176 +87.7 bound solution 1 5.31847 18.1176 +87.791 rxn2 5.31847 18.1176 1 131 1 +87.8 ligand solution 1 4.54486 17.4036 +87.9 ligand solution 1 3.67307 17.7185 +88 ligand solution 1 3.25187 17.9839 +88.1 ligand solution 1 2.47289 17.7828 +88.2 ligand solution 1 2.13861 17.3536 +88.3 ligand solution 1 2.50862 17.3042 +88.4 ligand solution 1 2.78322 18.0993 +88.5 ligand solution 1 2.86578 17.5285 +88.6 ligand solution 1 3.11908 17.2294 +88.7 ligand solution 1 3.38125 16.8865 +88.8 ligand solution 1 3.19846 16.5302 +88.9 ligand solution 1 2.29962 16.3335 +89 ligand solution 1 2.82939 16.0314 +89.1 ligand solution 1 2.90897 16.4166 +89.2 ligand solution 1 2.97359 15.6505 +89.3 ligand solution 1 2.54515 15.7875 +89.4 ligand solution 1 2.31425 16.279 +89.5 ligand solution 1 2.42586 16.2863 +89.6 ligand solution 1 2.26966 16.4795 +89.7 ligand solution 1 2.12892 16.1512 +89.8 ligand solution 1 1.75383 15.8924 +89.9 ligand solution 1 0.909012 15.6788 +90 ligand solution 1 1.22737 15.677 +90.1 ligand solution 1 0.692696 16.0032 +90.2 ligand solution 1 0.758963 17.3694 +90.3 ligand solution 1 1.21846 17.7033 +90.4 ligand solution 1 0.692737 17.7262 +90.5 ligand solution 1 0.45752 17.7591 +90.6 ligand solution 1 0.89027 18.05 +90.7 ligand solution 1 0.623784 18.075 +90.8 ligand solution 1 0.461427 18.6099 +90.9 ligand solution 1 0.492888 18.7726 +91 ligand solution 1 0.636829 19.25 +91.1 ligand solution 1 0.424021 19.1164 +91.2 ligand solution 1 0.482266 18.8775 +91.3 ligand solution 1 0.00872947 18.8893 +91.364 rxn1 0.0221131 18.402 37 1 1 +91.4 bound solution 1 0.0221131 18.402 +91.5 bound solution 1 0.0221131 18.402 +91.6 bound solution 1 0.0221131 18.402 +91.7 bound solution 1 0.0221131 18.402 +91.8 bound solution 1 0.0221131 18.402 +91.9 bound solution 1 0.0221131 18.402 +91.988 rxn2 0.0221131 18.402 1 134 1 +92 ligand solution 1 1.19645 18.2497 +92.1 ligand solution 1 0.399207 18.1935 +92.143 rxn1 0.0221131 18.402 134 1 1 +92.2 bound solution 1 0.0221131 18.402 +92.3 bound solution 1 0.0221131 18.402 +92.4 bound solution 1 0.0221131 18.402 +92.5 bound solution 1 0.0221131 18.402 +92.6 bound solution 1 0.0221131 18.402 +92.7 bound solution 1 0.0221131 18.402 +92.8 bound solution 1 0.0221131 18.402 +92.858 rxn2 0.0221131 18.402 1 137 1 +92.9 ligand solution 1 0.430478 17.5144 +93 ligand solution 1 1.03621 17.5391 +93.1 ligand solution 1 1.66092 17.8941 +93.2 ligand solution 1 1.96562 18.6947 +93.3 ligand solution 1 1.51612 17.8769 +93.4 ligand solution 1 1.83017 17.7801 +93.5 ligand solution 1 2.683 17.6718 +93.6 ligand solution 1 2.37216 17.6263 +93.7 ligand solution 1 2.24198 17.4965 +93.8 ligand solution 1 1.71788 17.4164 +93.9 ligand solution 1 2.06163 16.8863 +94 ligand solution 1 2.45627 16.6776 +94.1 ligand solution 1 3.44031 16.8857 +94.2 ligand solution 1 3.35946 17.1436 +94.3 ligand solution 1 2.36288 16.9573 +94.4 ligand solution 1 1.84568 17.2354 +94.5 ligand solution 1 1.962 17.5704 +94.6 ligand solution 1 2.62266 17.6605 +94.7 ligand solution 1 3.05525 17.5155 +94.8 ligand solution 1 2.5264 17.9534 +94.9 ligand solution 1 2.12943 17.728 +95 ligand solution 1 1.96099 18.0074 +95.1 ligand solution 1 2.24466 17.7397 +95.2 ligand solution 1 2.03494 17.7554 +95.3 ligand solution 1 2.16123 17.277 +95.4 ligand solution 1 2.06671 16.4349 +95.5 ligand solution 1 1.51162 16.5456 +95.6 ligand solution 1 1.50931 16.6505 +95.7 ligand solution 1 1.34817 17.5481 +95.8 ligand solution 1 1.15807 18.2019 +95.9 ligand solution 1 0.721242 18.37 +96 ligand solution 1 0.610018 18.8696 +96.1 ligand solution 1 0.148735 19.3393 +96.2 ligand solution 1 0.547165 18.364 +96.3 ligand solution 1 0.304488 18.0716 +96.4 ligand solution 1 0.225278 17.8395 +96.5 ligand solution 1 0.520384 18.4397 +96.6 ligand solution 1 0.591784 17.5319 +96.7 ligand solution 1 0.342273 17.9385 +96.8 ligand solution 1 0.683063 18.0832 +96.9 ligand solution 1 1.04591 18.2124 +97 ligand solution 1 0.205396 17.5941 +97.1 ligand solution 1 0.360345 17.4678 +97.2 ligand solution 1 0.0936163 18.0389 +97.202 rxn1 0.0221131 18.402 137 1 1 +97.3 bound solution 1 0.0221131 18.402 +97.4 bound solution 1 0.0221131 18.402 +97.5 bound solution 1 0.0221131 18.402 +97.6 bound solution 1 0.0221131 18.402 +97.7 bound solution 1 0.0221131 18.402 +97.8 bound solution 1 0.0221131 18.402 +97.9 bound solution 1 0.0221131 18.402 +98 bound solution 1 0.0221131 18.402 +98.092 rxn2 0.0221131 18.402 1 140 1 +98.1 ligand solution 1 0.783984 18.8684 +98.2 ligand solution 1 0.927594 19.1801 +98.3 ligand solution 1 1.3588 18.5322 +98.4 ligand solution 1 1.20439 18.3291 +98.5 ligand solution 1 1.92223 19.2462 +98.6 ligand solution 1 1.83807 19.7006 +98.7 ligand solution 1 1.4409 19.5763 +98.8 ligand solution 1 1.14857 18.6331 +98.9 ligand solution 1 1.20495 18.8437 +99 ligand solution 1 1.28227 18.2549 +99.1 ligand solution 1 1.53092 18.2863 +99.2 ligand solution 1 1.43454 19.2624 +99.3 ligand solution 1 0.787974 19.2559 +99.4 ligand solution 1 0.706531 18.9875 +99.5 ligand solution 1 0.537975 19.2334 +99.6 ligand solution 1 0.619528 18.9704 +99.7 ligand solution 1 1.35201 19.0619 +99.8 ligand solution 1 1.31837 19.1507 +99.9 ligand solution 1 1.32971 19.7135 +100 ligand solution 1 1.81742 19.8438 +ligand(solution) 1.81742 19.8438 1 +receptor(solution) 17.0067 19.1731 116 +receptor(solution) 6.28262 5.07328 50 +receptor(solution) 7.96505 3.81262 49 +receptor(solution) 11.7268 12.9451 48 +receptor(solution) 0.106137 1.52591 47 +receptor(solution) 8.0794 9.07028 46 +receptor(solution) 5.90866 12.4553 53 +receptor(solution) 1.13221 1.07383 44 +receptor(solution) 18.9146 3.05483 43 +receptor(solution) 5.27978 14.3302 42 +receptor(solution) 4.79306 17.6251 41 +receptor(solution) 9.46634 4.93424 40 +receptor(solution) 14.0249 10.4549 80 +receptor(solution) 11.8268 10.5892 38 +receptor(solution) 5.31847 18.1176 131 +receptor(solution) 7.09641 11.9423 36 +receptor(solution) 13.3832 9.98634 77 +receptor(solution) 11.3523 5.4902 71 +receptor(solution) 13.0525 6.40464 68 +receptor(solution) 4.77668 19.6899 32 +receptor(solution) 3.88261 10.7182 31 +receptor(solution) 9.47731 9.80303 56 +receptor(solution) 1.20084 13.2152 29 +receptor(solution) 6.58787 9.07437 28 +receptor(solution) 18.388 15.8796 101 +receptor(solution) 18.6664 2.63443 26 +receptor(solution) 3.81283 0.671224 25 +receptor(solution) 0.0546456 10.0803 24 +receptor(solution) 15.9897 4.68378 23 +receptor(solution) 4.19353 0.451662 22 +receptor(solution) 1.36894 0.540666 21 +receptor(solution) 16.3079 2.41545 20 +receptor(solution) 8.13017 18.9948 128 +receptor(solution) 7.02619 16.6709 18 +receptor(solution) 11.2133 5.29974 17 +receptor(solution) 13.7051 10.7209 83 +receptor(solution) 2.99837 1.44159 15 +receptor(solution) 18.3689 12.9327 14 +receptor(solution) 8.31003 15.4129 13 +receptor(solution) 11.4928 9.98726 74 +receptor(solution) 15.1562 8.17162 11 +receptor(solution) 4.37569 8.69769 10 +receptor(solution) 1.8378 5.18318 9 +receptor(solution) 18.7243 16.3712 110 +receptor(solution) 5.76463 8.09471 7 +receptor(solution) 17.5066 4.90613 6 +receptor(solution) 3.8492 15.8218 5 +receptor(solution) 19.8959 7.41987 4 +receptor(solution) 5.11958 11.1347 3 +receptor(solution) 0.0221131 18.402 140 diff --git a/examples/S95_regression/output_270/trisphere_270_out.txt b/examples/S95_regression/output_270/trisphere_270_out.txt new file mode 100644 index 00000000..c4009824 --- /dev/null +++ b/examples/S95_regression/output_270/trisphere_270_out.txt @@ -0,0 +1,4000 @@ +red(up) -29.3319 260.911 360.424 2000 +red(up) -47.3179 -200.714 395.478 1999 +red(up) -76.7586 189.552 398.314 1998 +red(up) -220.39 -117.998 371.147 1997 +red(up) 114.296 137.763 410.761 1996 +red(up) 34.7249 305.341 323.081 1995 +red(up) -22.3215 -36.8077 445.681 1994 +red(up) 121.611 -108.064 418.142 1993 +red(up) 268.592 20.0594 355.634 1992 +red(up) -15.5292 -266.181 358.353 1991 +red(up) 40.9181 47.3163 443.766 1990 +red(up) 12.1487 97.6091 437.642 1989 +red(up) -93.3535 -186.448 395.041 1988 +red(up) 151.054 -314.353 276.937 1987 +red(up) -365.875 -95.176 230.091 1986 +red(up) 57.5225 21.1584 443.92 1985 +red(up) 333.895 -67.7369 282.654 1984 +red(up) 97.0908 211.607 382.509 1983 +red(up) -163.249 149.923 388.425 1982 +red(up) -156.104 -93.4348 408.766 1981 +red(up) 36.2609 -297.354 329.385 1980 +red(up) 279.252 125.625 326.65 1979 +red(up) 169.42 116.964 395.608 1978 +red(up) 444.33 -15.6021 26.0583 1977 +red(up) 225.449 -216.837 321.68 1976 +red(up) 273.427 -340.755 63.3374 1975 +red(up) 311.129 -137.096 289.901 1974 +red(up) -178.079 110.987 393.494 1973 +red(up) 273.061 -244.17 255.319 1972 +red(up) 203.036 157.691 364.769 1971 +red(up) -101.548 -102.061 424.289 1970 +red(up) 318.441 224.534 206.998 1969 +red(up) 80.1235 -244.027 365.989 1968 +red(up) 4.31299 -61.6772 443.841 1967 +red(up) 86.9282 -1.22394 441.414 1966 +red(up) -43.3352 27.8375 444.828 1965 +red(up) 326.241 67.4319 292.054 1964 +red(up) 63.078 261.906 354.098 1963 +red(up) 259.36 152.414 328.036 1962 +red(up) 166.049 -99.4514 402.438 1961 +red(up) 417.224 -67.9126 122.802 1960 +red(up) 276.756 -1.76403 351.921 1959 +red(up) 139.957 117.056 408.931 1958 +red(up) -197.021 -312.244 245.985 1957 +red(up) 390.084 108.851 179.71 1956 +red(up) 73.1529 -223.774 380.405 1955 +red(up) 93.469 24.1615 438.173 1954 +red(up) 116.019 -29.2099 431.028 1953 +red(up) 11.685 263.131 361.483 1952 +red(up) -87.3714 47.648 437.328 1951 +red(up) 419.231 -45.0958 131.147 1950 +red(up) 128.385 138.128 406.33 1949 +red(up) 121.905 -328.226 276.433 1948 +red(up) -37.0584 -335.136 288.578 1947 +red(up) 348.779 -255.272 91.3267 1946 +red(up) 136.978 -81.364 418.778 1945 +red(up) 213.276 257.681 292.531 1944 +red(up) 243.249 257.286 272.251 1943 +red(up) 182.87 -173.095 371.638 1942 +red(up) 114.594 -382.762 191.271 1941 +red(up) 113.881 41.4293 430.939 1940 +red(up) -234.818 -100.654 369.173 1939 +red(up) -38.3304 192.213 400.977 1938 +red(up) 146.3 408.078 101.551 1937 +red(up) -271.472 341.358 69.3884 1936 +red(up) -218.497 179.411 343.916 1935 +red(up) 180.195 343.742 213.859 1934 +red(up) 186.776 1.48334 407.802 1933 +red(up) 40.9094 375.751 231.808 1932 +red(up) 266.464 94.8833 345.166 1931 +red(up) 306.448 -200.886 250.707 1930 +red(up) -284.315 169.711 295.088 1929 +red(up) 188.893 -76.5579 398.687 1928 +red(up) 187.612 185.959 362.359 1927 +red(up) 81.8399 70.0541 434.9 1926 +red(up) 304.324 83.2873 314.917 1925 +red(up) -15.057 -97.7668 437.418 1924 +red(up) -73.801 -180.909 403.248 1923 +red(up) 225.397 -53.2694 381.652 1922 +red(up) -301.569 300.051 139.648 1921 +red(up) 228.304 -187.383 333.387 1920 +red(up) -83.6842 9.12816 441.579 1919 +red(up) -98.3082 -109.382 422.963 1918 +red(up) 89.9053 -354.046 252.726 1917 +red(up) 347.448 153.305 236.478 1916 +red(up) 113.335 263.971 342.995 1915 +red(up) -161.738 -159.369 386.249 1914 +red(up) 369.034 237.831 24.6551 1913 +red(up) -62.5648 19.5508 443.455 1912 +red(up) 59.6562 -173.172 408.888 1911 +red(up) 22.6181 37.1743 445.634 1910 +red(up) 116.12 291.459 321.186 1909 +red(up) -161.319 -254.61 327.202 1908 +red(up) -30.3928 -63.6565 442.989 1907 +red(up) 97.1408 256.623 352.873 1906 +red(up) -26.0555 285.159 341.059 1905 +red(up) -4.21824 -266.988 359.536 1904 +red(up) 144.047 -331.243 264.325 1903 +red(up) 19.4083 38.1678 445.73 1902 +red(up) -289.841 134.299 313.822 1901 +red(up) -55.2403 -68.5675 440.859 1900 +red(up) 65.9463 417.33 123.741 1899 +red(up) -146.117 92.1493 413.681 1898 +red(up) -80.5264 -357.873 250.337 1897 +red(up) 335.323 -13.1146 294.153 1896 +red(up) -99.7819 298.994 317.413 1895 +red(up) 157.058 366.369 202.491 1894 +red(up) 65.6525 365.502 241.775 1893 +red(up) -57.4514 318.658 303.713 1892 +red(up) -42.7601 -61.2882 442.497 1891 +red(up) 287.113 -66.4323 332.865 1890 +red(up) 137.333 -189.159 380.496 1889 +red(up) -309.323 -270.047 173.229 1888 +red(up) -65.2276 101.077 430.782 1887 +red(up) 268.727 319.907 146.891 1886 +red(up) 38.2053 -131.03 425.931 1885 +red(up) -80.1293 276.729 339.15 1884 +red(up) -372.057 -74.1603 226.345 1883 +red(up) -162.734 -74.3261 411.548 1882 +red(up) -168.675 228.649 341.843 1881 +red(up) 431.896 -66.8114 48.8839 1880 +red(up) 109.829 -159.872 402.095 1879 +red(up) -68.1331 240.116 371.156 1878 +red(up) 122.722 26.1325 429.18 1877 +red(up) -152.627 296.386 294.41 1876 +red(up) 400.533 -190.496 25.7633 1875 +red(up) -68.9381 303.338 319.14 1874 +red(up) 249.787 -39.5712 367.882 1873 +red(up) 14.0895 227.975 384.439 1872 +red(up) -19.1008 286.935 340.737 1871 +red(up) -135.764 27.2865 425.155 1870 +red(up) -225.732 232.236 310.218 1869 +red(up) 43.5719 169.877 412.359 1868 +red(up) -3.74416 139.084 425.568 1867 +red(up) -188.622 -225.631 334.67 1866 +red(up) 279.81 100.936 333.225 1865 +red(up) 160.692 -305.322 279.613 1864 +red(up) -21.2784 129.695 427.358 1863 +red(up) 337.535 -235.324 160.002 1862 +red(up) 186.705 213.93 343.702 1861 +red(up) 404.254 -109.434 138.333 1860 +red(up) -285.403 309.433 145.023 1859 +red(up) -34.2058 -81.0216 441.27 1858 +red(up) 171.773 128.693 390.99 1857 +red(up) -303.323 -324.74 29.2431 1856 +red(up) 259.847 129.184 338.496 1855 +red(up) 116.384 -222.366 370.524 1854 +red(up) 114.365 355.675 242.033 1853 +red(up) 402.414 -179.357 73.6369 1852 +red(up) -238.889 -231.588 299.304 1851 +red(up) 31.6343 -161.811 416.991 1850 +red(up) -78.1442 -117.948 424.225 1849 +red(up) 91.8663 -154.377 410.024 1848 +red(up) -237.831 -255.294 278.049 1847 +red(up) -96.6136 -47.9785 434.894 1846 +red(up) 19.4793 356.324 267.02 1845 +red(up) -316.36 93.0613 297.882 1844 +red(up) -336.374 164.277 242.414 1843 +red(up) -320.502 57.9792 301.338 1842 +red(up) -119.248 -299.887 311.608 1841 +red(up) -41.7829 162.705 416.107 1840 +red(up) -337.403 -64.7893 279.093 1839 +red(up) 51.3155 -96.843 434.262 1838 +red(up) -72.133 -32.4396 442.167 1837 +red(up) -52.4834 -85.2737 437.036 1836 +red(up) 16.0136 231.907 382.133 1835 +red(up) -134.368 244.725 346.607 1834 +red(up) -208.216 282.982 269.887 1833 +red(up) 86.3894 -331.226 281.385 1832 +red(up) 365.964 95.827 229.681 1831 +red(up) 309.056 317.923 54.9447 1830 +red(up) -15.7688 -124.886 429.149 1829 +red(up) 406.235 94.1003 141.855 1828 +red(up) 126.046 -163.599 395.496 1827 +red(up) -145.06 -236.131 347.616 1826 +red(up) 45.3377 435.987 50.7122 1825 +red(up) 320.97 68.6473 298.182 1824 +red(up) -299.32 296.601 152.375 1823 +red(up) 346.617 189.323 199.626 1822 +red(up) -94.7562 320.86 -291.988 1821 +red(up) -165.58 24.0749 416.304 1820 +red(up) 232.734 -74.3457 375.489 1819 +red(up) 192.869 -23.6752 402.185 1818 +red(up) 384.585 12.9202 225.697 1817 +red(up) -175.536 261.957 314.163 1816 +red(up) -90.1547 -188.577 395.045 1815 +red(up) 192.942 213.031 341.428 1814 +red(up) 181.699 273.124 298.374 1813 +red(up) 59.8196 118.772 427.161 1812 +red(up) 147.898 -51.549 420.01 1811 +red(up) 243.552 -358.03 86.4604 1810 +red(up) 233.966 231.352 304.551 1809 +red(up) 188.98 53.2532 401.119 1808 +red(up) 117.244 184.491 388.694 1807 +red(up) -426.509 13.9319 127.591 1806 +red(up) 318.454 -162.283 264.949 1805 +red(up) 125.774 -150.678 401.433 1804 +red(up) 319.838 -225.203 204.075 1803 +red(up) 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+green(up) 17.6521 227.218 384.465 2004 +green(up) 118.575 -148.916 404.412 2003 +green(up) 403.275 175.894 86.1347 2002 +green(up) 194.218 -19.7742 401.879 2001 diff --git a/source/Smoldyn/libsmoldyn.cpp b/source/Smoldyn/libsmoldyn.cpp index 4b8f2b6e..9d31d0b2 100644 --- a/source/Smoldyn/libsmoldyn.cpp +++ b/source/Smoldyn/libsmoldyn.cpp @@ -1898,8 +1898,10 @@ extern CSTRING enum ErrorCode smolSetReactionRate(simptr sim,const char *reactio er=RxnSetValue(sim,"rate",rxn,rate); else if(order<2) er=RxnSetValue(sim,"prob",rxn,rate); - else + else if(isinternal==1) er=RxnSetValue(sim,"bindrad",rxn,rate); + else + er=RxnSetValue(sim,"prob",rxn,rate); if(er==3) LCHECK(0,funcname,ECwarning,"rate was set previously"); else LCHECK(!er,funcname,ECbug,"RxnSetValue error"); return Libwarncode; diff --git a/source/python/smoldyn/smoldyn.py b/source/python/smoldyn/smoldyn.py index 0ec512d8..b9e7c648 100644 --- a/source/python/smoldyn/smoldyn.py +++ b/source/python/smoldyn/smoldyn.py @@ -1392,7 +1392,7 @@ def rate(self, rate: float): self.__rate = rate self.setRate(rate) - def setRate(self, rate, reaction_probability=0.0, binding_radius=0.0): + def setRate(self, rate, reaction_probability=-1.0, binding_radius=-1.0): # if rate is negative, then we expect either binding_radius or # reaction_probability. A reaction can have zero rate. if rate >= 0.0: @@ -1403,19 +1403,22 @@ def setRate(self, rate, reaction_probability=0.0, binding_radius=0.0): # check if reaction_probability is given if len(self.subs) < 2: assert ( - reaction_probability > 0.0 + reaction_probability >= 0.0 ), "Must set rate or reaction_probability" k = self.simulation.setReactionRate( self.name, reaction_probability, True ) assert k == _smoldyn.ErrorCode.ok else: - assert binding_radius > 0.0, "Must set either rate of binding_radius" - k = self.simulation.setReactionRate(self.name, binding_radius, True) - assert k == _smoldyn.ErrorCode.ok + if reaction_probability >= 0.0: + k = self.simulation.setReactionRate(self.name, reaction_probability, 2) + assert k == _smoldyn.ErrorCode.ok + if binding_radius >= 0.0: + k = self.simulation.setReactionRate(self.name, binding_radius, True) + assert k == _smoldyn.ErrorCode.ok else: raise RuntimeError( - "Rate is negative and reaction_probability or reaction_probability set to zero?" + "Rate is not a numeric value" ) @property @@ -1740,6 +1743,9 @@ def __init__( if kwargs.get("seed", -1) >= 0: self.randomSeed = int(kwargs["seed"]) +# if kwargs.get("log_level", 2):#???? +# self.flags = kwargs["log_level"] # Doesn't work + @classmethod def fromFile(cls, path: Union[Path, str], arg: str = ""): """Create `_smoldyn.Simulation` object from model file. diff --git a/windows/install.bat b/windows/install.bat index d3f9b98e..cada9563 100644 --- a/windows/install.bat +++ b/windows/install.bat @@ -28,7 +28,7 @@ copy "%FROMDIR%lib\libsmoldyn_shared.dll" "%DESTDIR%lib" echo Installing Python bindings where pip /q -if %ERRORLEVEL% == 0 (pip install "%FROMDIR%bin\smoldyn-2.69-cp39-cp39-win_amd64.whl") else (echo WARNING: Not installing Python bindings because pip cannot be found) +if %ERRORLEVEL% == 0 (pip install "%FROMDIR%bin\smoldyn-2.70-cp39-cp39-win_amd64.whl") else (echo WARNING: Not installing Python bindings because pip cannot be found) echo Adding Smoldyn directory to local and system path echo.%PATH% > "%DESTDIR%PATH_old.txt"