From c9881cc27b95315bf1ecb3251026a64cddfe177c Mon Sep 17 00:00:00 2001
From: Michal Tykac <Michal.Tykac@gmail.com>
Date: Sat, 11 Jun 2022 17:55:44 +0200
Subject: [PATCH] Changed the compiler options for the cl.exe compiler - it
 seems that the newer version (VC2022) made some changes and I do not like the
 warnings being thrown... Also, a small change in the symmetry detection
 thresholding.

---
 proshade/CMakeLists.txt                                       | 4 ++--
 .../EMDA/symmetryPredictions/getMaskedSymmetryPredictions.py  | 4 ++--
 proshade/src/proshade/ProSHADE_data.cpp                       | 2 +-
 3 files changed, 5 insertions(+), 5 deletions(-)

diff --git a/proshade/CMakeLists.txt b/proshade/CMakeLists.txt
index 747235e8..0ef13bcd 100644
--- a/proshade/CMakeLists.txt
+++ b/proshade/CMakeLists.txt
@@ -98,7 +98,7 @@ if         ( "${CMAKE_BUILD_TYPE}" STREQUAL "Debug" )
 #  		### TO BE COMPLETED
 	elseif ( "${CMAKE_CXX_COMPILER_ID}" STREQUAL "MSVC"  )
   		################################# Using Visual Studio C++
-  		set   ( CMAKE_CXX_FLAGS " /Od /Z7 /DEBUG /W4 "                  )
+  		set   ( CMAKE_CXX_FLAGS " /Od /Z7 /DEBUG /W4 /EHsc "                  )
 	endif  ( )   
 
 elseif     ( "${CMAKE_BUILD_TYPE}" STREQUAL "Release" )
@@ -117,7 +117,7 @@ elseif     ( "${CMAKE_BUILD_TYPE}" STREQUAL "Release" )
 #  		### TO BE COMPLETED
 	elseif ( "${CMAKE_CXX_COMPILER_ID}" STREQUAL "MSVC"  )
   		################################# Using Visual Studio C++
-  		set   ( CMAKE_CXX_FLAGS " /O2 /GL /Gw /Qpar /Qspectre /Qspectre-load /Qspectre-load-cf /RTC " )
+  		set   ( CMAKE_CXX_FLAGS " /O2 /GL /Gw /Qpar /EHsc " )
 	endif  ( )   
 
 else       ( "${CMAKE_BUILD_TYPE}" STREQUAL "Debug" )
diff --git a/proshade/interfacedCodes/EMDA/symmetryPredictions/getMaskedSymmetryPredictions.py b/proshade/interfacedCodes/EMDA/symmetryPredictions/getMaskedSymmetryPredictions.py
index 3f331530..2de24e80 100644
--- a/proshade/interfacedCodes/EMDA/symmetryPredictions/getMaskedSymmetryPredictions.py
+++ b/proshade/interfacedCodes/EMDA/symmetryPredictions/getMaskedSymmetryPredictions.py
@@ -80,7 +80,7 @@
 comCentering                                          = True
 verbosity                                             = -1
 inputFileName                                         = "emdb_spa_210329.dat"
-outputFileName                                        = "V22_results_allKnownEMDB_COM_resol-"
+outputFileName                                        = "V23_results_allKnownEMDB_COM_resol-"
 EMDBDataPath                                          = "/Users/mysak/BioCEV/proshade/xx_EMDBSymmetry"
 unreleasedIDsList                                     = [ "EMD-10163", "EMD-10165", "EMD-10166", "EMD-10168", "EMD-10169", "EMD-10170", "EMD-10174", "EMD-21320", "EMD-4320", "EMD-4522", "EMD-4523", "EMD-4524", "EMD-4606", "EMD-4607", "EMD-4718", "EMD-5039", "EMD-6758", "EMD-8144", "EMD-8145", "EMD-1300" ]
 tooLargeIDsList                                       = [ "EMD-0174", "EMD-11111", "EMD-20091", "EMD-21648", "EMD-0880", "EMD-11008", "EMD-0436", "EMD-11040", "EMD-0618", "EMD-10768", "EMD-10926", "EMD-1610", "EMD-23042" ]
@@ -95,7 +95,7 @@
 ### no user manipulation is required.
 ###
 
-startFrom                                             = 188
+startFrom                                             = 0
 resolutionFilename                                    = resolution
 outResCondensed                                       = 0
 outResAxes                                            = 0
diff --git a/proshade/src/proshade/ProSHADE_data.cpp b/proshade/src/proshade/ProSHADE_data.cpp
index 10ab777e..b36dde11 100644
--- a/proshade/src/proshade/ProSHADE_data.cpp
+++ b/proshade/src/proshade/ProSHADE_data.cpp
@@ -2860,7 +2860,7 @@ void ProSHADE_internal_data::ProSHADE_data::saveRecommendedSymmetry ( ProSHADE_s
         if ( ( bestC != -1 ) && ( settings->recommendedSymmetryType == "D" ) )
         {
             //======================================== Decide if C or D is more appropriate
-            if ( ( ( CSym->at( static_cast< size_t > ( bestC ) )[6] * 0.75 ) > ( ( CSym->at(settings->allDetectedDAxes.at( static_cast< size_t > ( bestD ) ).at(0))[6] + CSym->at(settings->allDetectedDAxes.at( static_cast< size_t > ( bestD ) ).at(1))[6] ) / 2.0 ) ) &&
+            if ( ( ( CSym->at( static_cast< size_t > ( bestC ) )[6] * 0.80 ) > ( ( CSym->at(settings->allDetectedDAxes.at( static_cast< size_t > ( bestD ) ).at(0))[6] + CSym->at(settings->allDetectedDAxes.at( static_cast< size_t > ( bestD ) ).at(1))[6] ) / 2.0 ) ) &&
                  ( ( CSym->at( static_cast< size_t > ( bestC ) )[5] * 0.95 ) > ( ( CSym->at(settings->allDetectedDAxes.at( static_cast< size_t > ( bestD ) ).at(0))[5] + CSym->at(settings->allDetectedDAxes.at( static_cast< size_t > ( bestD ) ).at(1))[5] ) / 2.0 ) ) )
             {
                 settings->cleanDetectedSymmetry       ( );