- 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
This commit is contained in:
ptosco
2013-09-20 17:45:41 +02:00
parent 3a59557c91
commit ec8eb5a1bf
23 changed files with 91 additions and 121 deletions

View File

@@ -2006,11 +2006,11 @@ namespace ForceFields {
MMFFAngleCollection::MMFFAngleCollection(std::string mmffAngle)
{
if (mmffAngle == "") {
unsigned int i=0;
while(defaultMMFFAngleData[i]!="EOS"){
mmffAngle += defaultMMFFAngleData[i];
i++;
}
unsigned int i = 0;
while (defaultMMFFAngleData[i] != "EOS") {
mmffAngle += defaultMMFFAngleData[i];
++i;
}
}
std::istringstream inStream(mmffAngle);
@@ -2063,7 +2063,7 @@ namespace ForceFields {
// another joy of VC++ "compiler limit: string exceeds 65535 bytes in length" compels us to
// break this into pieces
const std::string defaultMMFFAngleData[] ={
const std::string defaultMMFFAngleData[] = {
"*\n"
"* Copyright (c) Merck and Co., Inc., 1994, 1995, 1996\n"
"* All Rights Reserved\n"
@@ -4417,7 +4417,8 @@ namespace ForceFields {
"0 32 82 65 1.238 129.293 E94\n"
"0 59 82 64 1.563 105.660 E94\n"
"0 64 82 65 1.281 112.955 E94\n",
"EOS"};
"EOS"
};
class MMFFStbnCollection * MMFFStbnCollection::ds_instance = NULL;