Merge pull request #4 from mlund/smallvertex

Optimize memory for icotable

Author: mlund

.gitignore

@@ -2,6 +2,10 @@
 # will have compiled files and executables
 debug/
 target/
+*.vmd
+*.json
+log
+*.tga
 
 # Remove Cargo.lock from gitignore if creating an executable, leave it for libraries
 # More information here https://doc.rust-lang.org/cargo/guide/cargo-toml-vs-cargo-lock.html

README.md

@@ -93,7 +93,6 @@ The program is written in Rust and attempts to use all available CPU cores.
 
 ```sh
 duello scan \
-    --icotable \
     --mol1 cppm-p18.xyz \
     --mol2 cppm-p18.xyz \
     --rmin 37 --rmax 50 --dr 0.5 \

scripts/cppm.sh

@@ -3,11 +3,10 @@
 example=$(basename "$0" .sh)
 
 cd examples/${example}
-RUST_LOG="Info" cargo run --release \
-    -- scan \
+RUST_LOG="Info" cargo run --release -- \
+    scan \
     -1 cppm-p18.xyz \
     -2 cppm-p18.xyz \
-    --icotable \
     --rmin 37 --rmax 121 --dr 0.5 \
     --top topology.yaml \
     --resolution 0.8 \