Working version of CACmb capable of building simple models for lammpsCAC

src/Makefile

@@ -1,6 +1,7 @@
+ 
 FC=ifort
-#FFLAGS=-mcmodel=large -g -O0 -stand f08 -fpe0 -traceback -check bounds,uninit -warn all -implicitnone -no-wrap-margin
+FFLAGS=-mcmodel=large -g -O0 -stand f08 -fpe0 -traceback -check bounds,uninit -warn all -implicitnone -no-wrap-margin
-FFLAGS=-mcmodel=large -Ofast
+#FFLAGS=-mcmodel=large -Ofast
 MODES=mode_create.o mode_merge.o mode_convert.o
 OBJECTS=main.o elements.o io.o subroutines.o functions.o atoms.o call_mode.o box.o $(MODES)
 
@@ -8,7 +9,7 @@ OBJECTS=main.o elements.o io.o subroutines.o functions.o atoms.o call_mode.o box
 .SUFFIXES: .c .f .f90 .F90 .o
 
 cacmb: $(OBJECTS) 
-	$(FC) $(FFLAGS) $(OBJECTS) -o $@
+	$(FC) $(FFLAGS) $(OBJECTS) parameters.o -o $@
 
 .f90.o: 
 	$(FC) $(FFLAGS) -c $< 
@@ -30,4 +31,4 @@ main.o io.o build_subroutines.o: elements.o
 call_mode.o : $(MODES)
 $(MODES) io.o: atoms.o box.o
 $(MODES) main.o : io.o
-testfuncs.o elements.o mode_create.o: subroutines.o
+testfuncs.o elements.o mode_create.o: subroutines.o

src/elements.f90

@@ -101,10 +101,28 @@ module elements
 
         real(kind=dp), dimension(3,max_ng_node), intent(out) :: cell_mat
 
+        integer :: inod, i
+        real(kind=dp), dimension(3,max_ng_node) :: adjustVar
+
+        adjustVar(:,:) = 0.0_dp
+
         select case(trim(ele_type))
 
         case('fcc')
-            cell_mat(:,1:8) = lapa * ((esize-1)*matmul(orient_mat, fcc_cell))
+            if(lmpcac) then 
+                do inod = 1, 8
+                    do i = 1,3
+                        if(is_equal(cubic_cell(i, inod),0.0_dp)) then 
+                            adjustVar(i,inod) = -0.5_dp
+                        else 
+                            adjustVar(i, inod) = 0.5_dp
+                        end if
+                    end do
+                end do
+                adjustVar(:,1:8) = matmul(fcc_mat, adjustVar(:,1:8))
+            end if
+            cell_mat(:, 1:8) = fcc_cell + adjustVar(:,1:8)
+            cell_mat(:,1:8) = lapa * ((esize-1)*matmul(orient_mat, cell_mat(:,1:8)))
         case default
             print *, "Element type ", trim(ele_type), " currently not accepted"
             stop

src/io.f90

@@ -9,7 +9,7 @@ module io
 
     integer :: outfilenum = 0, infilenum = 0
     character(len=100) :: outfiles(10), infiles(10)
-    logical lmpcac
+    
 
    public 
    contains
@@ -78,53 +78,6 @@ module io
 
     end subroutine get_out_file 
 
-    subroutine get_in_file(filename)
-
-        implicit none
-
-        character(len=100), intent(in) :: filename
-        character(len=100) :: temp_infile
-        logical :: file_exists
-
-        !If no filename is provided then this function is called with none and prompts user input
-        if (filename=='none') then 
-            print *, "Please specify a filename with extension to read in:"
-            read(*,*) temp_infile
-        else
-            temp_infile = filename
-        end if
-
-        !Infinite loop which only exists if user provides valid filetype
-        do while(.true.)
-
-            !Check to see if file exists, if it doesn't then ask the user for another input
-            inquire(file=trim(temp_infile), exist=file_exists)
-            if (.not.file_exists) then 
-                print *, "The file ", temp_infile, "does not exist, please input an existing file to read in."
-                read(*,*) temp_infile
-                cycle
-            end if
-
-            if (scan(temp_infile,'.',.true.) == 0) then 
-                print *, "No extension included on filename, please type a full filename that includes an extension."
-                read(*,*) temp_infile
-                cycle
-            end if
-            select case(temp_infile(scan(temp_infile,'.',.true.)+1:))
-            case('cac')
-                infilenum=infilenum+1
-                infiles(infilenum) =  temp_infile
-                exit
-            case default    
-                print *, "File type: ", trim(temp_infile(scan(temp_infile,'.',.true.):)), " not currently accepted. ", &
-                         "please input a filename with extension from following list: cac."
-                read(*,*) temp_infile
-
-            end select
-        end do
-
-    end subroutine get_in_file 
-
     subroutine write_out
         !This subroutine loops over alll of the outfile types defined and calls the correct writing subroutine
 

src/main.f90

@@ -27,6 +27,17 @@ program main
     ! Command line parsing
     arg_num = command_argument_count()
 
+    !First check if we are writing out to lammpscac format by looping over all arguments
+    do i = 1, arg_num
+        call get_command_argument(i, argument)
+        select case(argument(scan(argument,'.',.true.)+1:))
+        case('cac')
+            lmpcac = .true.
+        case default
+            continue
+        end select
+    end do 
+
     !Determine if a mode is being used and what it is. The first argument has to be the mode
     !if a mode is being used
     call get_command_argument(1, argument)

src/mode_create.f90

@@ -91,20 +91,6 @@ module mode_create
             end do 
         else
 
-            if(lmpcac) then 
-                 do inod = 1, 8
-                    do i = 1,3
-                        if(is_equal(cubic_cell(i, inod),0.0_dp)) then 
-                            adjustVar(i,inod) = -0.5_dp
-                        else 
-                            adjustVar(i, inod) = 0.5_dp
-                        end if
-                    end do
-                end do
-            else
-                adjustVar(:,:)=0.0_dp
-            end if
-
             call cell_init(lattice_parameter, esize, element_type, orient, cell_mat) 
             !If the user doesn't pass any build instructions than we just put the cell mat into the element_array 
             call alloc_ele_arrays(1,0)
@@ -333,6 +319,8 @@ module mode_create
                     end if
                 end do
             end do
+
+            adjustVar(:,1:8) = matmul(orient,matmul(fcc_mat,adjustVar(:,1:8)))
         else
             adjustVar(:,:)=0.0_dp
         end if
@@ -465,7 +453,7 @@ module mode_create
                         end do
 
                         if(all(node_in_bd)) then 
-                            lat_ele_num = lat_ele_num+1
+                            lat_ele_num = lat_ele_num+1 
                             do inod = 1, 8
                                 r_lat(:,inod,lat_ele_num) = temp_nodes(:,1,inod) + adjustVar(:,inod)
                             end do

src/parameters.f90

@@ -5,4 +5,6 @@ module parameters
     integer, parameter :: dp= selected_real_kind(15,307)
     real(kind=dp), parameter :: lim_zero = epsilon(1.0_dp), &
                                 lim_large = huge(1.0_dp)
+    logical, save :: lmpcac
+    
 end module parameters