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- Changed all occurrences of RDKit::PI into M_PI
- added #ifdef M_PI (...) #endif in all relevant places - made length() and sqLength() method consistent with respect to usage of pow(x, 2) vs x*x in Code/Geometry/point.h - removed gzip-related boost.iostreams dependency and replaced with portable "cmake -E tar xzf" command in Code/ForceField/MMFF/CMakeLists.txt
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@@ -2006,11 +2006,11 @@ namespace ForceFields {
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MMFFAngleCollection::MMFFAngleCollection(std::string mmffAngle)
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{
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if (mmffAngle == "") {
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unsigned int i=0;
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while(defaultMMFFAngleData[i]!="EOS"){
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mmffAngle += defaultMMFFAngleData[i];
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i++;
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}
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unsigned int i = 0;
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while (defaultMMFFAngleData[i] != "EOS") {
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mmffAngle += defaultMMFFAngleData[i];
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++i;
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}
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}
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std::istringstream inStream(mmffAngle);
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@@ -2063,7 +2063,7 @@ namespace ForceFields {
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// another joy of VC++ "compiler limit: string exceeds 65535 bytes in length" compels us to
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// break this into pieces
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const std::string defaultMMFFAngleData[] ={
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const std::string defaultMMFFAngleData[] = {
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"*\n"
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"* Copyright (c) Merck and Co., Inc., 1994, 1995, 1996\n"
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"* All Rights Reserved\n"
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@@ -4417,7 +4417,8 @@ namespace ForceFields {
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"0 32 82 65 1.238 129.293 E94\n"
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"0 59 82 64 1.563 105.660 E94\n"
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"0 64 82 65 1.281 112.955 E94\n",
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"EOS"};
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"EOS"
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};
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class MMFFStbnCollection * MMFFStbnCollection::ds_instance = NULL;
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