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- Changed all occurrences of RDKit::PI into M_PI

Browse Source 
- 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
Download Patch File Download Diff File Expand all files Collapse all files

1
CMakeLists.txt
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@@ -28,7 +28,6 @@ option(RDK_BUILD_SLN_SUPPORT "include support for the SLN format" ON )
option(RDK_TEST_MULTITHREADED "run some tests of multithreading" OFF )
option(RDK_BUILD_SWIG_JAVA_WRAPPER "build the SWIG JAVA wrappers (does nothing if RDK_BUILD_SWIG_WRAPPERS is not set)" ON )
option(RDK_BUILD_SWIG_CSHARP_WRAPPER "build the experimental SWIG C# wrappers (does nothing if RDK_BUILD_SWIG_WRAPPERS is not set)" OFF )
option(RDK_TEST_MMFF_COMPLIANCE "run MMFF compliance tests (requires boost iostreams and libbz2)" ON )
if(RDK_BUILD_SWIG_WRAPPERS!=ON)
set(RDK_BUILD_SWIG_JAVA_WRAPPER OFF)

31
Code/ForceField/MMFF/CMakeLists.txt
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@@ -1,20 +1,13 @@
if((NOT EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/test_data/MMFF94_reference.log)
OR (NOT EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/test_data/MMFF94s_reference.log))
execute_process(
COMMAND ${CMAKE_COMMAND} -E tar xzf ${CMAKE_CURRENT_SOURCE_DIR}/test_data/MMFF_reference_logs.tgz
WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/test_data
)
endif()
if(RDK_TEST_MMFF_COMPLIANCE)
set(T_LIBS ${Boost_LIBRARIES})
find_package(Boost 1.39.0 COMPONENTS iostreams REQUIRED)
set(Boost_LIBRARIES ${T_LIBS} ${Boost_LIBRARIES})
if(MSVC)
ADD_DEFINITIONS("/D YY_NO_UNISTD_H")
# as of cmake 2.8.0 and boost 1.43 we need to do this to avoid
# forcing the user to build both static and dynamic versions
# of the regex library:
ADD_DEFINITIONS("/D BOOST_ALL_DYN_LINK")
endif(MSVC)
rdkit_test(testMMFFForceField testMMFFForceField.cpp
LINK_LIBRARIES
DistGeomHelpers DistGeometry ForceFieldHelpers ForceField
FileParsers MolTransforms SmilesParse SubstructMatch MolAlign Optimizer EigenSolvers Alignment GraphMol RDGeometryLib RDGeneral
${Boost_IOSTREAMS_LIBRARY})
endif(RDK_TEST_MMFF_COMPLIANCE)
#add_subdirectory(Wrap)
rdkit_test(testMMFFForceField testMMFFForceField.cpp
LINK_LIBRARIES
DistGeomHelpers DistGeometry ForceFieldHelpers ForceField
FileParsers MolTransforms SmilesParse SubstructMatch MolAlign
Optimizer EigenSolvers Alignment GraphMol RDGeometryLib RDGeneral)

15
Code/ForceField/MMFF/Params.cpp
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;

6
Code/ForceField/MMFF/Params.h
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@@ -21,6 +21,9 @@
#include <iostream>
#include <boost/cstdint.hpp>
#ifndef M_PI
#define M_PI 3.14159265358979323846
#endif
// binary searches are slightly faster than std::map;
// however when I moved to binary searches I had already
@@ -32,9 +35,6 @@
namespace ForceFields {
namespace MMFF {
#ifndef M_PI
#define M_PI 3.14159265358979323846
#endif
const double DEG2RAD = M_PI / 180.0;
const double RAD2DEG = 180.0 / M_PI;
inline const bool isDoubleZero(const double x) {

27
Code/ForceField/MMFF/testMMFFForceField.cpp
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@@ -26,11 +26,6 @@
#include <fstream>
#include <sstream>
#include <string>
#ifndef RDK_NOGZIP
#include <boost/iostreams/filtering_streambuf.hpp>
#include <boost/iostreams/copy.hpp>
#include <boost/iostreams/filter/gzip.hpp>
#endif
#include "testMMFFForceField.h"
@@ -72,20 +67,6 @@ bool fgrep(std::fstream &rdkFStream, std::string key)
}
#ifndef RDK_NOGZIP
void fgunzip(std::string filename)
{
std::string gzipFilename = filename + ".gz";
std::ifstream ifStream(gzipFilename.c_str(), std::ios_base::in | std::ios_base::binary);
std::ofstream ofStream(filename.c_str(), std::ios_base::out);
boost::iostreams::filtering_streambuf<boost::iostreams::input> ifStreamFilter;
ifStreamFilter.push(boost::iostreams::gzip_decompressor());
ifStreamFilter.push(ifStream);
boost::iostreams::copy(ifStreamFilter, ofStream);
}
#endif
bool getLineByNum(std::istream& stream,
std::streampos startPos, unsigned int n, std::string& line)
{
@@ -389,14 +370,6 @@ int main(int argc, char *argv[])
for (std::vector<std::string>::iterator ffIt = ffVec.begin();
ffIt != ffVec.end(); ++ffIt) {
ref = pathName + (*ffIt) + "_reference.log";
if (!fexist(ref)) {
#ifndef RDK_NOGZIP
fgunzip(ref);
#else
std::cerr << "Please gunzip " << ref
<< ".gz before running the test" << std::endl;
#endif
}
molFileVec.clear();
if (molFile == "") {
molFileVec.push_back(pathName + (*ffIt) + "_dative." + (*molTypeIt));

BIN
Code/ForceField/MMFF/test_data/MMFF94_reference.log.gz
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BIN
Code/ForceField/MMFF/test_data/MMFF94s_reference.log.gz
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Binary file not shown.

BIN
Code/ForceField/MMFF/test_data/MMFF_reference_logs.tgz Normal file
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Binary file not shown.

4
Code/ForceField/UFF/Inversion.cpp
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@@ -24,8 +24,6 @@ namespace ForceFields {
return ((x < 1.0e-10) && (x > -1.0e-10));
}
namespace Utils {
static double DEG2RAD = M_PI / 180.0;
static double RAD2DEG = 180.0 / M_PI;
double calculateCosY(const RDGeom::Point3D &iPoint,
const RDGeom::Point3D &jPoint, const RDGeom::Point3D &kPoint,
const RDGeom::Point3D &lPoint) {
@@ -59,7 +57,7 @@ namespace ForceFields {
else {
// group 5 elements are not clearly explained in the UFF paper
// the following code was inspired by MCCCS Towhee's ffuff.F
double w0 = DEG2RAD;
double w0 = M_PI / 180.0;
switch (at2AtomicNum) {
// if the central atom is phosphorous
case 15:

4
Code/ForceField/UFF/Params.h
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@@ -14,6 +14,10 @@
#include <cmath>
#include <map>
#ifndef M_PI
#define M_PI 3.14159265358979323846
#endif
namespace ForceFields {
namespace UFF {

8
Code/Geometry/point.h
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@@ -17,7 +17,7 @@
#include <map>
#ifndef M_PI
#define M_PI 3.14159265358979323846
#define M_PI 3.14159265358979323846
#endif
@@ -139,7 +139,8 @@ namespace RDGeom {
};
double lengthSq() const {
double res = pow(x,2) + pow(y,2) + pow(z,2);
//double res = pow(x,2) + pow(y,2) + pow(z,2);
double res = x*x+y*y+z*z;
return res;
};
@@ -337,7 +338,8 @@ namespace RDGeom {
}
double length() const {
double res = pow(x,2) + pow(y,2);
//double res = pow(x,2) + pow(y,2);
double res = x*x+y*y;
return sqrt(res);
};

16
Code/Geometry/testTransforms.cpp
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@@ -213,11 +213,10 @@ void test12D() {
}
void test23D() {
double PI = 3.1415926535897931;
Point3D pt(1.0, 0.0, 0.0);
Point3D tpt = pt;
Transform3D trans;
trans.SetRotation(PI/2., X_Axis);
trans.SetRotation(M_PI/2., X_Axis);
trans.TransformPoint(pt);
CHECK_INVARIANT(ptEq(tpt, pt), "");
@@ -233,7 +232,7 @@ void test23D() {
// rotate around y-axis
Transform3D transy;
transy.SetRotation(PI/2., Y_Axis);
transy.SetRotation(M_PI/2., Y_Axis);
transy.TransformPoint(pt);
Point3D tpt4(0.0, 0.0, -1.0);
CHECK_INVARIANT(ptEq(tpt4, pt), "");
@@ -250,7 +249,7 @@ void test23D() {
// z-axis
Transform3D transz;
transz.SetRotation(PI/2., Z_Axis);
transz.SetRotation(M_PI/2., Z_Axis);
Point3D pt7(1.0, 0.0, 0.0);
Point3D tpt7(0.0, 1.0, 0.0);
transz.TransformPoint(pt7);
@@ -269,7 +268,6 @@ void test23D() {
}
void test3MatMultiply() {
double PI = 3.1415926535897931;
// start with line on the axis starting at 1.0,
// transform it into a line on z-axis starting at 3.0
Point3D pt1(1.0, 0.0, 0.0);
@@ -289,7 +287,7 @@ void test3MatMultiply() {
// rotation around origin
Transform3D t2;
t2.SetRotation(-PI/2.0, Y_Axis);
t2.SetRotation(-M_PI/2.0, Y_Axis);
t2.TransformPoint(tp1);
t2.TransformPoint(tp2);
@@ -331,15 +329,15 @@ void test3MatMultiply() {
void testFromQuaternion() {
double qt[4];
qt[0] = cos(RDKit::PI/6);
qt[1] = -sin(RDKit::PI/6);
qt[0] = cos(M_PI/6);
qt[1] = -sin(M_PI/6);
qt[2] = 0.0;
qt[3] = 0.0;
Transform3D trans;
trans.SetRotationFromQuaternion(qt);
Transform3D ntrans;
ntrans.SetRotation(RDKit::PI/3, Point3D(1.0, 0.0, 0.0));
ntrans.SetRotation(M_PI/3, Point3D(1.0, 0.0, 0.0));
unsigned int i,j;
for (i = 0; i < 4; i++) {

4
Code/GraphMol/Depictor/DepictUtils.cpp
View File

@@ -42,7 +42,7 @@ namespace RDDepict {
// compute the sweep angle
unsigned int na = ring.size();
double ang = 2*RDKit::PI/na;
double ang = 2*M_PI/na;
// compute the arm length
double al = BOND_LEN/(sqrt(2*(1 - cos(ang))));
@@ -79,7 +79,7 @@ namespace RDDepict {
RDGeom::Point2D cloc = nb1;
cloc += nb2;
cloc *= 0.5;
if (ang > RDKit::PI) {
if (ang > M_PI) {
// invert the cloc
cloc -= rcr;
cloc *= -1.0;

4
Code/GraphMol/Depictor/DepictUtils.h
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@@ -184,7 +184,7 @@ namespace RDDepict {
angle = 2*M_PI/3;
break;
default:
angle = 2.*RDKit::PI/degree;
angle = 2.*M_PI/degree;
}
return angle;
}
@@ -218,7 +218,7 @@ namespace RDDepict {
RDGeom::Point2D pt1 = loc1 - center;
RDGeom::Point2D pt2 = loc2 - center;
double cross = pt1.x*pt2.y - pt1.y*pt2.x;
double diffAngle = RDKit::PI - remAngle;
double diffAngle = M_PI - remAngle;
cross *= diffAngle;
if (cross >= 0.0) {
return -1;

6
Code/GraphMol/Depictor/EmbeddedFrag.cpp
View File

@@ -211,7 +211,7 @@ namespace RDDepict {
d_eatoms[nb2].loc, wAng);
d_eatoms[aid].nbr1 = nb1;
d_eatoms[aid].nbr2 = nb2;
d_eatoms[aid].angle = 2*RDKit::PI - wAng;
d_eatoms[aid].angle = 2*M_PI - wAng;
}
// constructor to embed a cis/trans system
@@ -672,7 +672,7 @@ namespace RDDepict {
// determine the angle at which we want to add the new atom based on the number
// of remaining substituents
int nnbr = refAtom.neighs.size();
double remAngle = 2*RDKit::PI - refAtom.angle;
double remAngle = 2*M_PI - refAtom.angle;
double currAngle = remAngle/(1 + nnbr);
d_eatoms[toAid].angle += currAngle;
@@ -782,7 +782,7 @@ namespace RDDepict {
}
angle -= RDKit::PI/2;
angle -= M_PI/2;
if (!refAtom.ccw) {
// we want to rotate cloackwise
angle *= -1.0;

4
Code/GraphMol/Descriptors/MolSurf.cpp
View File

@@ -15,6 +15,10 @@
#include <vector>
#include <algorithm>
#ifndef M_PI
#define M_PI 3.14159265358979323846
#endif
namespace RDKit{
namespace Descriptors {
double getLabuteAtomContribs(const ROMol &mol,

40
Code/GraphMol/DistGeomHelpers/BoundsMatrixBuilder.cpp
View File

@@ -285,19 +285,19 @@ namespace RDKit {
// like s1cncc1. This led to GitHub55, which was fixed elsewhere.
if ((aHyb == Atom::SP2) || (ringSize==3) || (ringSize==4)) {
angle = RDKit::PI*(1 - 2.0/ringSize);
angle = M_PI*(1 - 2.0/ringSize);
} else if (aHyb == Atom::SP3) {
if (ringSize == 5) {
angle = 104*RDKit::PI/180;
angle = 104*M_PI/180;
} else {
angle = 109.5*RDKit::PI/180;
angle = 109.5*M_PI/180;
}
} else if (aHyb == Atom::SP3D) {
angle = 105.0*RDKit::PI/180;
angle = 105.0*M_PI/180;
} else if (aHyb == Atom::SP3D2) {
angle = 90.0*RDKit::PI/180;
angle = 90.0*M_PI/180;
} else {
angle = 120*RDKit::PI/180;
angle = 120*M_PI/180;
}
}
@@ -406,26 +406,26 @@ namespace RDKit {
// if we have a sp2 atom things are planar - we simply divide the remaining angle among the
// remaining 13 configurations (and there should only be one)
if (ahyb == Atom::SP2) {
angle = (2*RDKit::PI - angleTaken[aid2])/(n13-visited[aid2]);
angle = (2*M_PI - angleTaken[aid2])/(n13-visited[aid2]);
} else if (ahyb == Atom::SP3) {
// in the case of sp3 we will use the tetrahedral angle mostly - but
// but with some special cases
angle = 109.5*RDKit::PI/180;
angle = 109.5*M_PI/180;
// we will special-case a little bit here for 3, 4 members ring atoms that are sp3 hybirdized
// beyond that the angle reasonably close to the tetrahedral angle
if (rinfo->isAtomInRingOfSize(aid2, 3)) {
angle = 116.0*RDKit::PI/180;
angle = 116.0*M_PI/180;
} else if (rinfo->isAtomInRingOfSize(aid2, 4)) {
angle = 112.0*RDKit::PI/180;
angle = 112.0*M_PI/180;
}
} else {
// other options we will simply based things on the number of substituent
if (deg == 5) {
angle = 105.0*RDKit::PI/180;
angle = 105.0*M_PI/180;
} else if (deg == 6) {
angle = 135.0*RDKit::PI/180;
angle = 135.0*M_PI/180;
} else {
angle = 120.0*RDKit::PI/180; // FIX: this default is probably not the best we can do here
angle = 120.0*M_PI/180; // FIX: this default is probably not the best we can do here
}
}
aid3 = bnd2->getOtherAtomIdx(aid2);
@@ -450,20 +450,20 @@ namespace RDKit {
const BOND_SPTR bnd2 = mol[*beg2];
bid2 = bnd2->getIdx();
if (ahyb == Atom::SP) {
angle = RDKit::PI;
angle = M_PI;
} else if (ahyb == Atom::SP2) {
angle = 2*RDKit::PI/3;
angle = 2*M_PI/3;
} else if (ahyb == Atom::SP3) {
angle = 109.5*RDKit::PI/180;
angle = 109.5*M_PI/180;
} else if (ahyb == Atom::SP3D){
//FIX: this and the remaining two hybirdization states below should probably be special
// cased. These defaults below are probably not the best we can do particularly when
// stereo chemistry is know
angle = 105.0*RDKit::PI/180;
angle = 105.0*M_PI/180;
} else if (ahyb == Atom::SP3D2){
angle = 135.0*RDKit::PI/180;
angle = 135.0*M_PI/180;
} else {
angle = 120.0*RDKit::PI/180;
angle = 120.0*M_PI/180;
}
aid3 = bnd2->getOtherAtomIdx(aid2);
_set13BoundsHelper(aid1, aid2, aid3, angle, accumData, mmat, mol);
@@ -847,7 +847,7 @@ namespace RDKit {
// this is *S-S* situation
//FIX: this cannot be right is sulfur has more than two coordinated
// the torsion angle is 90 deg
dl = RDGeom::compute14Dist3D(bl1, bl2, bl3, ba12, ba23, RDKit::PI/2) - GEN_DIST_TOL;
dl = RDGeom::compute14Dist3D(bl1, bl2, bl3, ba12, ba23, M_PI/2) - GEN_DIST_TOL;
du = dl + 2*GEN_DIST_TOL;
path14.type = Path14Configuration::OTHER;
//BOOST_LOG(rdDebugLog) << "Special 9 " << aid1 << " " << aid4 << "\n";

2
Code/GraphMol/FileParsers/MolFileStereochem.cpp
View File

@@ -804,7 +804,7 @@ namespace RDKit {
double ang=RDGeom::computeDihedralAngle(bond1P,beginP,endP,bond2P);
bool sameTorsionDir;
if(ang < RDKit::PI/2){
if(ang < M_PI/2){
sameTorsionDir=false;
} else {
sameTorsionDir=true;

16
Code/GraphMol/ForceFieldHelpers/MMFF/AtomTyper.cpp
View File

@@ -330,14 +330,10 @@ namespace RDKit {
// bit has not yet been set, then move to the next ring
// we'll take care of this later
if (queryIsAtomInRing(nbrAtom)
//&& (!atomAromSet[nbrAtom->getIdx()])) {
&& (!(aromBitVect[nbrAtom->getIdx()]))) {
&& (!(aromBitVect[nbrAtom->getIdx()]))) {
moveToNextRing = true;
break;
}
//atomRings[i][j] + 1, nbrAtom->getIdx() + 1,
//mol->getBondBetweenAtoms(atomRings[i][j],
//nbrAtom->getIdx())->getBondTypeAsDouble());
// if the neighbor is in an aromatic ring and is
// double-bonded to the current atom, add 1 pi electron
if (mol->getBondBetweenAtoms(atomRings[i][j],
@@ -360,7 +356,7 @@ namespace RDKit {
// loop again over all ring atoms
for (j = 0, canBeAromatic = true; j < atomRings[i].size(); ++j) {
// set aromaticity as perceived
aromBitVect[atomRings[i][j]]=1;
aromBitVect[atomRings[i][j]] = 1;
atom = mol->getAtomWithIdx(atomRings[i][j]);
// if this is is a non-sp2 carbon or nitrogen
// then this ring can't be aromatic
@@ -381,7 +377,7 @@ namespace RDKit {
// if this ring satisfies the 4n+2 rule,
// then mark its atoms as aromatic
if ((pi_e > 2) && (!((pi_e - 2) % 4))) {
aromRingBitVect[i]=1;
aromRingBitVect[i] = 1;
for (j = 0; j < atomRings[i].size(); ++j) {
mol->getAtomWithIdx(atomRings[i][j])->setIsAromatic(true);
}
@@ -3126,7 +3122,7 @@ namespace RDKit {
nConj = 1;
old_nConj = 0;
conjNBitVect.reset();
conjNBitVect[idx]=1;
conjNBitVect[idx] = 1;
while (nConj > old_nConj) {
old_nConj = nConj;
for (i = 0; i < mol->getNumAtoms(); ++i) {
@@ -3161,8 +3157,8 @@ namespace RDKit {
// if this nitrogen is not yet marked as conjugated,
// mark it and increment the counter and eventually
// adjust the total formal charge of the conjugated system
if (!conjNBitVect[j]){
conjNBitVect[j]=1;
if (!conjNBitVect[j]) {
conjNBitVect[j] = 1;
fChg += (double)(nbr2Atom->getFormalCharge());
++nConj;
}

11
Code/GraphMol/ForceFieldHelpers/MMFF/AtomTyper.h
View File

@@ -28,15 +28,14 @@ namespace RDKit {
namespace MMFF {
class MMFFAtomProperties {
public:
MMFFAtomProperties() :
mmffAtomType(0),
mmffFormalCharge(0.0),
mmffPartialCharge(0.0) {};
~MMFFAtomProperties() {};
boost::uint8_t mmffAtomType;
double mmffFormalCharge;
double mmffPartialCharge;
MMFFAtomProperties() {
mmffAtomType = 0;
mmffFormalCharge = 0.0;
mmffPartialCharge = 0.0;
}
~MMFFAtomProperties() {};
};
typedef boost::shared_ptr<MMFFAtomProperties> MMFFAtomPropertiesPtr;

4
Code/GraphMol/molopstest.cpp
View File

@@ -26,6 +26,10 @@
#include <map>
#include <boost/foreach.hpp>
#ifndef M_PI
#define M_PI 3.14159265358979323846
#endif
using namespace RDKit;
using namespace std;
RWMol _t;

8
Code/Numerics/Alignment/testAlignment.cpp
View File

@@ -43,13 +43,13 @@ void testBasic() {
void testTraingle() {
// try 3 point two equilateral triangles of different edge lengths
RDGeom::Point3DConstPtrVect rpts;
RDGeom::Point3D rpt1(-cos(RDKit::PI/6), -sin(RDKit::PI/6), 0.0); rpts.push_back(&rpt1);
RDGeom::Point3D rpt2(cos(RDKit::PI/6), -sin(RDKit::PI/6), 0.0); rpts.push_back(&rpt2);
RDGeom::Point3D rpt1(-cos(M_PI/6), -sin(M_PI/6), 0.0); rpts.push_back(&rpt1);
RDGeom::Point3D rpt2(cos(M_PI/6), -sin(M_PI/6), 0.0); rpts.push_back(&rpt2);
RDGeom::Point3D rpt3(0.0, 1.0, 0.0); rpts.push_back(&rpt3);
RDGeom::Point3DConstPtrVect qpts;
RDGeom::Point3D qpt1(-2*sin(RDKit::PI/6) + 3.0, 2*cos(RDKit::PI/6), 4.0); qpts.push_back(&qpt1);
RDGeom::Point3D qpt2(-2*sin(RDKit::PI/6) + 3.0, -2*cos(RDKit::PI/6), 4.0); qpts.push_back(&qpt2);
RDGeom::Point3D qpt1(-2*sin(M_PI/6) + 3.0, 2*cos(M_PI/6), 4.0); qpts.push_back(&qpt1);
RDGeom::Point3D qpt2(-2*sin(M_PI/6) + 3.0, -2*cos(M_PI/6), 4.0); qpts.push_back(&qpt2);
RDGeom::Point3D qpt3(5.0, 0.0, 4.0); qpts.push_back(&qpt3);
RDGeom::Transform3D trans;

1
Code/RDGeneral/types.h
View File

@@ -61,7 +61,6 @@ namespace RDKit {
const double SMALL_DOUBLE = 1.0e-8;
const double MAX_INT = static_cast<double>(std::numeric_limits<int>::max());
const double MAX_LONGINT = static_cast<double>(std::numeric_limits<LONGINT>::max());
const double PI=3.1415926535897931;
typedef unsigned int UINT;
typedef unsigned short USHORT;