all 8 methods.

GregorySchwing · Feb 22, 2024 · c4f42f7 · c4f42f7
1 parent 1554f5d
commit c4f42f7
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Showing 5 changed files with 373 additions and 55 deletions.
diff --git a/src/ConfigSetup.cpp b/src/ConfigSetup.cpp
@@ -31,7 +31,15 @@ ConfigSetup::ConfigSetup(void) {
   sys.elect.readEwald = false;
   sys.elect.readElect = false;
   sys.elect.readCache = false;
+  sys.elect.readWolf = false;
+  sys.elect.readDSF = false;
+  sys.elect.readIntramolecularDSF = false;
+  sys.elect.simpleself = false;
   sys.elect.ewald = false;
+  sys.elect.wolf = false;
+  sys.elect.dsf = false;
+  sys.elect.intramoleculardsf = false;
+  sys.elect.simpleself = false;
   sys.elect.enable = false;
   sys.elect.cache = false;
   sys.elect.tolerance = DBL_MAX;
@@ -711,6 +719,18 @@ void ConfigSetup::Init(const char *fileName, MultiSim const *const &multisim) {
       if (sys.elect.dsf) {
         printf("%-40s %-s \n", "Info: Wolf Summation DSF", "Active");
       }
+    } else if (CheckString(line[0], "IntraDSF")) {
+      sys.elect.intramoleculardsf = checkBool(line[1]);
+      sys.elect.readIntramolecularDSF = true;
+      if (sys.elect.intramoleculardsf) {
+        printf("%-40s %-s \n", "Info: Wolf Summation INTRAMOLECULAR DSF", "Active");
+      }
+    } else if (CheckString(line[0], "SimpleSelf")) {
+      sys.elect.intramoleculardsf = checkBool(line[1]);
+      sys.elect.readIntramolecularDSF = true;
+      if (sys.elect.intramoleculardsf) {
+        printf("%-40s %-s \n", "Info: Wolf Summation SIMPLE SELF", "Active");
+      }
     } else if (CheckString(line[0], "WolfAlpha")) {
       if (line.size() != 3){
           std::cout <<  "Error: Wolf Alpha incorrectly specified!" << std::endl <<

diff --git a/src/ConfigSetup.h b/src/ConfigSetup.h
@@ -186,6 +186,9 @@ struct ElectroStatic {
   bool readEwald;
   bool readWolf;
   bool readDSF;
+  bool readIntramolecularDSF;
+  bool readSimpleSelf;
+
   bool readWolfAlpha[BOX_TOTAL];
 
   bool readElect;
@@ -194,6 +197,9 @@ struct ElectroStatic {
   bool ewald;
   bool wolf;
   bool dsf;
+  bool intramoleculardsf;
+  bool simpleself;
+
   bool cache;
   bool cutoffCoulombRead[BOX_TOTAL];
   double tolerance;

diff --git a/src/Forcefield.cpp b/src/Forcefield.cpp
@@ -58,6 +58,8 @@ void Forcefield::InitBasicVals(config_setup::SystemVals const &val,
   ewald = val.elect.ewald;
   wolf = val.elect.wolf;
   dsf = val.elect.dsf;
+  intramoleculardsf = val.elect.intramoleculardsf;
+  simpleself = val.elect.simpleself;
 
   tolerance = val.elect.tolerance;
   rswitch = val.ff.rswitch;

diff --git a/src/Forcefield.h b/src/Forcefield.h
@@ -66,7 +66,7 @@ class Forcefield {
   double sc_sigma, sc_sigma_6; // Free energy parameter
 
   bool OneThree, OneFour, OneN; // To include 1-3, 1-4 and more interaction
-  bool electrostatic, ewald, wolf, dsf;    // To consider columb interaction
+  bool electrostatic, ewald, wolf, dsf, intramoleculardsf, simpleself;    // To consider columb interaction
   bool vdwGeometricSigma;       // For sigma combining rule
   bool isMartini;
   bool exp6;