Skip to content
Snippets Groups Projects
Commit f6846901 authored by Giovanni Bussi's avatar Giovanni Bussi
Browse files

Regtest

#582
parent 4f247f39
No related branches found
No related tags found
No related merge requests found
......@@ -10,7 +10,7 @@ int main(){
int natoms=10;
std::vector<double> positions(3*natoms,0.0);
for(unsigned i=0;i<natoms;i++) positions[i]=i;
for(unsigned i=0;i<natoms;i++) positions[i]=i/10.0;
std::vector<double> masses(natoms,1.0);
std::vector<double> forces(3*natoms,0.0);
std::vector<double> box(9,0.0);
......@@ -19,6 +19,7 @@ int main(){
plumed->cmd("setNatoms",&natoms);
plumed->cmd("setLogFile","test.log");
plumed->cmd("init");
plumed->cmd("readInputLine","UNITS LENGTH=A");
plumed->cmd("readInputLine","d: DISTANCE ATOMS=1,2");
plumed->cmd("readInputLine","d1: DISTANCE ATOMS={1 2}"); // check if braces are parsed correctly
plumed->cmd("readInputLine","PRINT ARG=d,d1 FILE=COLVAR");
......@@ -36,7 +37,7 @@ int main(){
plumed->cmd("setVirial",&virial[0]);
plumed->cmd("setMasses",&masses[0]);
// first compute using modified positions:
positions[0]=0.5;
positions[0]=0.05;
plumed->cmd("prepareCalc");
plumed->cmd("performCalcNoUpdate");
positions[0]=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