read wolf alpha

dockerfiles/GOMC_CPU.dockerfile

@@ -0,0 +1,26 @@
+# Use the Debian base image
+FROM debian:bullseye
+
+# Install necessary dependencies
+RUN apt-get update && \
+    apt-get install -y \
+    build-essential \
+    git \
+    wget \
+    python \
+    cmake
+
+# Clone the GOMC repository
+RUN git clone -b mergedev_w_rcut --single-branch https://github.com/GregorySchwing/GOMC.git /gomc
+
+# Set the working directory to the GOMC repository
+WORKDIR /gomc
+
+# Build the code using metamake.sh
+RUN ./metamake.sh
+
+# Add /gomc/bin to the PATH
+ENV PATH="/gomc/bin:${PATH}"
+
+# Command to run when the container starts
+CMD ["bash"]

src/ConfigSetup.cpp

@@ -37,6 +37,10 @@ ConfigSetup::ConfigSetup(void) {
   sys.elect.tolerance = DBL_MAX;
   sys.elect.oneFourScale = DBL_MAX;
   sys.elect.dielectric = DBL_MAX;
+  for(i = 0; i < BOX_TOTAL; i++) {
+    sys.elect.wolf_alpha[i] = DBL_MAX;
+    sys.elect.readWolfAlpha[i] = false;
+  }
   sys.memcVal.enable = false;
   sys.neMTMCVal.enable = false;
   sys.intraMemcVal.enable = false;
@@ -705,6 +709,26 @@ 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], "WolfAlpha")) {
+      if (line.size() != 3){
+          std::cout <<  "Error: Wolf Alpha incorrectly specified!" << std::endl <<
+                        "Usage : WolfAlpha\tBox(0,1)\tvalue" << std::endl <<
+                        "Example : WolfAlpha\t0\t1.0" << std::endl;
+          exit(EXIT_FAILURE);
+      } else {
+        int b = stringtoi(line[1]); 
+        sys.elect.readWolfAlpha[b] = true;
+        sys.elect.wolf_alpha[b] = stringtod(line[2]);       
+        if (b == 0)
+          printf("%-40s %-1.3E \n", "Info: Wolf Alpha Box 0", sys.elect.wolf_alpha[b]);
+        else if (b == 1)
+          printf("%-40s %-1.3E \n", "Info: Wolf Alpha Box 1", sys.elect.wolf_alpha[b]);
+        else{
+          std::cout <<  "Error: Only (0/1) for box is supported!" << std::endl <<
+          "You entered : WolfAlpha\t" << b << "\tvalue" << std::endl;
+          exit(EXIT_FAILURE);
+        }
+      }
     } else if (CheckString(line[0], "ElectroStatic")) {
       sys.elect.enable = checkBool(line[1]);
       sys.elect.readElect = true;

src/ConfigSetup.h

@@ -186,6 +186,8 @@ struct ElectroStatic {
   bool readEwald;
   bool readWolf;
   bool readDSF;
+  bool readWolfAlpha[BOX_TOTAL];
+
   bool readElect;
   bool readCache;
   bool enable;
@@ -203,6 +205,8 @@ struct ElectroStatic {
     std::fill_n(cutoffCoulombRead, BOX_TOTAL, false);
     std::fill_n(cutoffCoulomb, BOX_TOTAL, 0.0);
     std::fill_n(wolf_alpha, BOX_TOTAL, 0.0);
+    std::fill_n(readWolfAlpha, BOX_TOTAL, false);
+
   }
 };