biod.pnpi.spb.ru
/
alexxy
/
gromacs-dssp.git
/ commitdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
| commitdiff |
tree
raw
|
patch
|
inline
| side by side (parent:
60f8ed6
)
asdsadsad
author
Max
<Infinity2573@gmail.com>
Mon, 26 Sep 2022 14:08:44 +0000
(17:08 +0300)
committer
Max
<Infinity2573@gmail.com>
Mon, 26 Sep 2022 14:08:44 +0000
(17:08 +0300)
src/dssptools.cpp
patch
|
blob
|
history
diff --git
a/src/dssptools.cpp
b/src/dssptools.cpp
index 728346b5bea1b690150eebefa4021cf6f714fe6d..ac47f277c2fe6c5e87be26f00b5570a47dd12083 100644
(file)
--- a/
src/dssptools.cpp
+++ b/
src/dssptools.cpp
@@
-346,14
+346,14
@@
void secondaryStructures::analyzeTurnsAndHelicesPatterns(){
for(std::size_t i {1}; i + 1 < SecondaryStructuresStatusMap.size(); ++i){
if (SecondaryStructuresStatusMap[i].getStatus() == secondaryStructureTypes::Loop || SecondaryStructuresStatusMap[i].getStatus(secondaryStructureTypes::Bend)){
for(std::size_t i {1}; i + 1 < SecondaryStructuresStatusMap.size(); ++i){
if (SecondaryStructuresStatusMap[i].getStatus() == secondaryStructureTypes::Loop || SecondaryStructuresStatusMap[i].getStatus(secondaryStructureTypes::Bend)){
+ std::cout << "Testing " << i-1 << " and " << i << std::endl;
bool isTurn = false;
for(const turnsTypes &j : {turnsTypes::Turn_3, turnsTypes::Turn_4, turnsTypes::Turn_5}){
std::size_t stride {static_cast<std::size_t>(j) + 3};
bool isTurn = false;
for(const turnsTypes &j : {turnsTypes::Turn_3, turnsTypes::Turn_4, turnsTypes::Turn_5}){
std::size_t stride {static_cast<std::size_t>(j) + 3};
- for(std::size_t k {1}; k < stride; ++k){
+ for(std::size_t k {1}; k < stride
and !isTurn
; ++k){
isTurn = (i >= k) && (SecondaryStructuresStatusMap[i - k].getStatus(j) == HelixPositions::Start || SecondaryStructuresStatusMap[i - k].getStatus(j) == HelixPositions::Start_AND_End) ;
}
}
isTurn = (i >= k) && (SecondaryStructuresStatusMap[i - k].getStatus(j) == HelixPositions::Start || SecondaryStructuresStatusMap[i - k].getStatus(j) == HelixPositions::Start_AND_End) ;
}
}
-
if (isTurn){
SecondaryStructuresStatusMap[i].setStatus(secondaryStructureTypes::Turn);
}
if (isTurn){
SecondaryStructuresStatusMap[i].setStatus(secondaryStructureTypes::Turn);
}