Skip to content
Snippets Groups Projects
Commit 3d4f87a3 authored by davidebr's avatar davidebr
Browse files

patch namd2.8: corrected missing masses assignment

parent 1956fea2
No related branches found
No related tags found
No related merge requests found
......@@ -163,15 +163,18 @@ patch -u -l -b -F 5 --suffix=.preplumed "./src/ComputeMgr.C" << \EOF_EOF
+ if(!redo) for(int i=0;i<n;i++) if(index[i]!=p[i]) { redo=true; break;};
+ if(redo){
+ index.resize(n);
+ masses.resize(n);
+ modifyRequestedAtoms().resize(0);
+ for(int i=0;i<n;i++){
+ requestAtom(p[i]);
+ masses[i]=getMass(p[i]);
+ index[i]=p[i];
+ };
+ positions.resize(3*n);
+ forces.resize(3*n);
+ charges.resize(n);
+ masses.resize(n);
+
+ cmd("setMasses",&masses[0]);
+ cmd("setAtomsNlocal",&n);
+ cmd("setAtomsGatindex",&index[0]);
+ }
......
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment