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Reformat C/C++ code ahead of 2023.03 release (#6295)

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* format files

* format template files too
This commit is contained in:
Ric
2023-04-27 22:42:35 -04:00
committed by GitHub
parent dee9f6cd82
commit 58d135a874
123 changed files with 8225 additions and 9123 deletions
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11
Code/GraphMol/ForceFieldHelpers/CrystalFF/TorsionPreferences.cpp
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@@ -106,7 +106,7 @@ ExpTorsionAngleCollection::ExpTorsionAngleCollection(
std::istringstream inStream(paramData);
std::string inLine = RDKit::getLine(inStream);
unsigned int torsionIdx=0;
unsigned int torsionIdx = 0;
while (!inStream.eof()) {
if (inLine[0] != '#') {
ExpTorsionAngle angle;
@@ -143,7 +143,8 @@ ExpTorsionAngleCollection::ExpTorsionAngleCollection(
void getExperimentalTorsions(
const RDKit::ROMol &mol, CrystalFFDetails &details,
std::vector<std::tuple<unsigned int, std::vector<unsigned int>, const ExpTorsionAngle *>> &torsionBonds,
std::vector<std::tuple<unsigned int, std::vector<unsigned int>,
const ExpTorsionAngle *>> &torsionBonds,
bool useExpTorsions, bool useSmallRingTorsions, bool useMacrocycleTorsions,
bool useBasicKnowledge, unsigned int version, bool verbose) {
torsionBonds.clear();
@@ -229,7 +230,7 @@ void getExperimentalTorsions(
doneBonds[bid2] = 1;
}
if (!doneBonds[bid2]) {
std::vector<unsigned int> aids{aid1,aid2,aid3,aid4};
std::vector<unsigned int> aids{aid1, aid2, aid3, aid4};
torsionBonds.emplace_back(bid2, aids, &param);
doneBonds[bid2] = 1;
std::vector<int> atoms(4);
@@ -358,7 +359,9 @@ void getExperimentalTorsions(const RDKit::ROMol &mol, CrystalFFDetails &details,
bool useExpTorsions, bool useSmallRingTorsions,
bool useMacrocycleTorsions, bool useBasicKnowledge,
unsigned int version, bool verbose) {
std::vector<std::tuple<unsigned int, std::vector<unsigned int>, const ExpTorsionAngle *>> torsionBonds;
std::vector<std::tuple<unsigned int, std::vector<unsigned int>,
const ExpTorsionAngle *>>
torsionBonds;
getExperimentalTorsions(mol, details, torsionBonds, useExpTorsions,
useSmallRingTorsions, useMacrocycleTorsions,
useBasicKnowledge, version, verbose);

3
Code/GraphMol/ForceFieldHelpers/CrystalFF/TorsionPreferences.h
View File

@@ -52,7 +52,8 @@ RDKIT_FORCEFIELDHELPERS_EXPORT void getExperimentalTorsions(
//! \overload
RDKIT_FORCEFIELDHELPERS_EXPORT void getExperimentalTorsions(
const RDKit::ROMol &mol, CrystalFFDetails &details,
std::vector<std::tuple<unsigned int, std::vector<unsigned int>, const ExpTorsionAngle *>> &torsionBonds,
std::vector<std::tuple<unsigned int, std::vector<unsigned int>,
const ExpTorsionAngle *>> &torsionBonds,
bool useExpTorsions = false, bool useSmallRingTorsions = false,
bool useMacrocycleTorsions = false, bool useBasicKnowledge = false,
unsigned int version = 1, bool verbose = false);

4
Code/GraphMol/ForceFieldHelpers/CrystalFF/testCrystalFF.cpp
View File

@@ -132,8 +132,8 @@ void testTorsionPrefs() {
TEST_ASSERT(details.expTorsionAngles[0].first.size() == 6);
TEST_ASSERT(details.expTorsionAngles[0].second.size() == 6);
std::vector<
std::tuple<unsigned int, std::vector<unsigned int>, const ForceFields::CrystalFF::ExpTorsionAngle *>>
std::vector<std::tuple<unsigned int, std::vector<unsigned int>,
const ForceFields::CrystalFF::ExpTorsionAngle *>>
torsionBonds;
ForceFields::CrystalFF::getExperimentalTorsions(
*mol, details, torsionBonds, true, false, false, false, 2, false);