From: Горелов Сергей Васильевич <gorelov_sv@pnpi.nrcki.ru>
Date: Mon, 3 Oct 2022 10:16:12 +0000 (+0300)
Subject: Полипролинывые хеликсы исправлены
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=de006b68d1882d45ad8b56a57a339b12f7fb5331;p=alexxy%2Fgromacs-dssp.git

Полипролинывые хеликсы исправлены
---

diff --git a/src/dssptools.cpp b/src/dssptools.cpp
index 1dfa6d0..d50c630 100644
--- a/src/dssptools.cpp
+++ b/src/dssptools.cpp
@@ -740,15 +740,15 @@ void DsspTool::calculateBends(const t_trxframe &fr, const t_pbc *pbc)
 
 float DsspTool::CalculateDihedralAngle(const int &A, const int &B, const int &C, const int &D, const t_trxframe &fr, const t_pbc *pbc){
     float result{360}, u{}, v{};
-    gmx::RVec vBA{}, vDC{}, vBC{}, p{}, x{}, y{};
-    pbc_dx(pbc, fr.x[A], fr.x[B], vBA.as_vec());
-    pbc_dx(pbc, fr.x[C], fr.x[D], vDC.as_vec());
-    pbc_dx(pbc, fr.x[C], fr.x[B], vBC.as_vec());
+    gmx::RVec v12{}, v43{}, z{}, p{}, x{}, y{};
+    pbc_dx(pbc, fr.x[A], fr.x[B], v12.as_vec());
+    pbc_dx(pbc, fr.x[D], fr.x[C], v43.as_vec());
+    pbc_dx(pbc, fr.x[B], fr.x[C], z.as_vec());
 
     for(std::size_t j {XX}; j <= ZZ; ++j){
-        vBA[j] *= gmx::c_nm2A;
-        vDC[j] *= gmx::c_nm2A;
-        vBC[j] *= gmx::c_nm2A;
+        v12[j] *= gmx::c_nm2A;
+        v43[j] *= gmx::c_nm2A;
+        z[j] *= gmx::c_nm2A;
     }
     for(std::size_t i{XX}, j{j + 1}, k{i + 2}; i <= ZZ; ++i, ++j, ++k){
         if (j > 2){
@@ -757,8 +757,8 @@ float DsspTool::CalculateDihedralAngle(const int &A, const int &B, const int &C,
         if (k > 2){
             k -= 3;
         }
-        p[i] = (vBC[j] * vBA[k]) - (vBC[k] * vBA[j]);
-        x[i] = (vBC[j] * vDC[k]) - (vBC[k] * vDC[j]);
+        p[i] = (z[j] * v12[k]) - (z[k] * v12[j]);
+        x[i] = (z[j] * v43[k]) - (z[k] * v43[j]);
 
     }
     for(std::size_t i{XX}, j{j + 1}, k{i + 2}; i <= ZZ; ++i, ++j, ++k){
@@ -768,12 +768,12 @@ float DsspTool::CalculateDihedralAngle(const int &A, const int &B, const int &C,
         if (k > 2){
             k -= 3;
         }
-        y[i] = (vBC[j] * x[k]) - (vBC[k] * x[j]);
+        y[i] = (z[j] * x[k]) - (z[k] * x[j]);
     }
 
-    std::cout << "v12 = " << vBA[0] << ", " << vBA[1] << ", " << vBA[2] << std::endl;
-    std::cout << "v43 = " << vDC[0] << ", " << vDC[1] << ", " << vDC[2] << std::endl;
-    std::cout << "z = " << vBC[0] << ", " << vBC[1] << ", " << vBC[2] << std::endl;
+    std::cout << "v12 = " << v12[0] << ", " << v12[1] << ", " << v12[2] << std::endl;
+    std::cout << "v43 = " << v43[0] << ", " << v43[1] << ", " << v43[2] << std::endl;
+    std::cout << "z = " << z[0] << ", " << z[1] << ", " << z[2] << std::endl;
     std::cout << "p = " << p[0] << ", " << p[1] << ", " << p[2] << std::endl;
     std::cout << "x = " << x[0] << ", " << x[1] << ", " << x[2] << std::endl;
     std::cout << "y = " << y[0] << ", " << y[1] << ", " << y[2] << std::endl;
@@ -791,6 +791,7 @@ float DsspTool::CalculateDihedralAngle(const int &A, const int &B, const int &C,
         std::cout << "new v = " << v << std::endl;
         if (u != 0 or v != 0){
             result = std::atan2(v, u) * gmx::c_rad2Deg;
+            std::cout << "result = " << result << std::endl;
         }
     }
     return result;