Skip to content
Snippets Groups Projects
Commit 50d177de authored by Giovanni Bussi's avatar Giovanni Bussi
Browse files

Added regtest for wrappers

parent 21101dd0
No related branches found
No related tags found
No related merge requests found
Hide whitespace changes
Inline Side-by-side
regtest/basic/rt-make-wrappers/COLVAR.reference 0 → 100644
+ 56
− 0
View file @ 50d177de
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
#! FIELDS time d
0.000000 0.000000
regtest/basic/rt-make-wrappers/Makefile 0 → 100644
+ 1
− 0
View file @ 50d177de
include ../../scripts/test.make
regtest/basic/rt-make-wrappers/config 0 → 100644
+ 1
− 0
View file @ 50d177de
type=make
regtest/basic/rt-make-wrappers/main.cpp 0 → 100644
+ 336
− 0
View file @ 50d177de
#include "plumed/wrapper/Plumed.h"
#include <fstream>
#include <iostream>
#include <vector>
extern "C"{
void plumed_f_ginitialized(int*i);
void plumed_f_gcreate();
void plumed_f_gcmd(char* key,void* val);
void plumed_f_gfinalize();
void plumed_f_global(char*c);
void plumed_f_create(char*c);
void plumed_f_cmd(char*c,char* key,void* val);
void plumed_f_finalize(char*c);
void plumed_f_ginitialized_(int*i);
void plumed_f_gcreate_();
void plumed_f_gcmd_(char* key,void* val);
void plumed_f_gfinalize_();
void plumed_f_global_(char*c);
void plumed_f_create_(char*c);
void plumed_f_cmd_(char*c,char* key,void* val);
void plumed_f_finalize_(char*c);
void plumed_f_ginitialized__(int*i);
void plumed_f_gcreate__();
void plumed_f_gcmd__(char* key,void* val);
void plumed_f_gfinalize__();
void plumed_f_global__(char*c);
void plumed_f_create__(char*c);
void plumed_f_cmd__(char*c,char* key,void* val);
void plumed_f_finalize__(char*c);
void PLUMED_F_GINITIALIZED(int*);
void PLUMED_F_GCREATE();
void PLUMED_F_GCMD(char* key,void* val);
void PLUMED_F_GFINALIZE();
void PLUMED_F_GLOBAL(char*c);
void PLUMED_F_CREATE(char*c);
void PLUMED_F_CMD(char*c,char* key,void* val);
void PLUMED_F_FINALIZE(char*c);
void PLUMED_F_GINITIALIZED_(int*);
void PLUMED_F_GCREATE_();
void PLUMED_F_GCMD_(char* key,void* val);
void PLUMED_F_GFINALIZE_();
void PLUMED_F_GLOBAL_(char*c);
void PLUMED_F_CREATE_(char*c);
void PLUMED_F_CMD_(char*c,char* key,void* val);
void PLUMED_F_FINALIZE_(char*c);
void PLUMED_F_GINITIALIZED__(int*);
void PLUMED_F_GCREATE__();
void PLUMED_F_GCMD__(char* key,void* val);
void PLUMED_F_GFINALIZE__();
void PLUMED_F_GLOBAL__(char*c);
void PLUMED_F_CREATE__(char*c);
void PLUMED_F_CMD__(char*c,char* key,void* val);
void PLUMED_F_FINALIZE__(char*c);
}
template<typename T,typename S>
void testme(T p,S cmd){
int natoms=10;
std::vector<double> positions(3*natoms,0.0);
std::vector<double> masses(natoms,1.0);
std::vector<double> forces(3*natoms,0.0);
std::vector<double> virial(9,0.0);
cmd(p,(char*)"setNatoms",&natoms);
cmd(p,(char*)"init",NULL);
cmd(p,(char*)"readInputLine",(char*)"d: DISTANCE ATOMS=1,2");
cmd(p,(char*)"readInputLine",(char*)"PRINT ARG=d FILE=COLVAR RESTART=YES");
int step=1;
cmd(p,(char*)"setStep",&step);
cmd(p,(char*)"setPositions",&positions[0]);
cmd(p,(char*)"setMasses",&masses[0]);
cmd(p,(char*)"setForces",&forces[0]);
cmd(p,(char*)"setVirial",&virial[0]);
cmd(p,(char*)"calc",NULL);
}
template<typename S>
void testme(S cmd){
int natoms=10;
std::vector<double> positions(3*natoms,0.0);
std::vector<double> masses(natoms,1.0);
std::vector<double> forces(3*natoms,0.0);
std::vector<double> virial(9,0.0);
cmd((char*)"setNatoms",&natoms);
cmd((char*)"init",NULL);
cmd((char*)"readInputLine",(char*)"d: DISTANCE ATOMS=1,2");
cmd((char*)"readInputLine",(char*)"PRINT ARG=d FILE=COLVAR RESTART=YES");
int step=1;
cmd((char*)"setStep",&step);
cmd((char*)"setPositions",&positions[0]);
cmd((char*)"setMasses",&masses[0]);
cmd((char*)"setForces",&forces[0]);
cmd((char*)"setVirial",&virial[0]);
cmd((char*)"calc",NULL);
}
void testmecpp(PLMD::Plumed&p){
int natoms=10;
std::vector<double> positions(3*natoms,0.0);
std::vector<double> masses(natoms,1.0);
std::vector<double> forces(3*natoms,0.0);
std::vector<double> virial(9,0.0);
p.cmd((char*)"setNatoms",&natoms);
p.cmd((char*)"init",NULL);
p.cmd((char*)"readInputLine",(char*)"d: DISTANCE ATOMS=1,2");
p.cmd((char*)"readInputLine",(char*)"PRINT ARG=d FILE=COLVAR RESTART=YES");
int step=1;
p.cmd((char*)"setStep",&step);
p.cmd((char*)"setPositions",&positions[0]);
p.cmd((char*)"setMasses",&masses[0]);
p.cmd((char*)"setForces",&forces[0]);
p.cmd((char*)"setVirial",&virial[0]);
p.cmd((char*)"calc",NULL);
}
int main(){
std::ofstream of("finished");
// C++ version
{
of<<"C++\n";
if(!PLMD::Plumed::installed()) return 0;
{
PLMD::Plumed p;
testmecpp(p);
}
if(PLMD::Plumed::ginitialized()) return 0;
PLMD::Plumed::gcreate();
if(!PLMD::Plumed::ginitialized()) return 0;
// this requires move semantics and only works with C++11
//PLMD::Plumed fromglobal(PLMD::Plumed::global());
// here's a workaround for plumed 2.3:
PLMD::Plumed fromglobal(plumed_global());
testmecpp(fromglobal);
PLMD::Plumed::gfinalize();
if(PLMD::Plumed::ginitialized()) return 0;
PLMD::Plumed::gcreate();
testme(PLMD::Plumed::gcmd);
PLMD::Plumed::gfinalize();
}
{
of<<"C++ conversions\n";
{
char f[32];
PLMD::Plumed p;
p.toFortran(f);
testme(f,plumed_f_cmd);
}
char ff[32];
plumed_f_create(ff);
// convert from fortran
PLMD::Plumed fromf(ff); // notice: this won't be deleted by destructor
testmecpp(fromf);
plumed_f_finalize(ff);
plumed c=plumed_create();
PLMD::Plumed fromc(c); // notice: this won't be deleted by destructor
testmecpp(fromc);
plumed_finalize(c);
}
{
// C version
of<<"C\n";
if(!plumed_installed()) return 0;
plumed p=plumed_create();
testme(p,plumed_cmd);
plumed_finalize(p);
if(plumed_ginitialized()) return 0;
plumed_gcreate();
if(!plumed_ginitialized()) return 0;
testme(plumed_global(),plumed_cmd);
plumed_gfinalize();
if(plumed_ginitialized()) return 0;
plumed_gcreate();
testme(plumed_gcmd);
plumed_gfinalize();
}
{
// C version with convertions from/to fortran
of<<"C conversions\n";
char f[32];
plumed p=plumed_create();
plumed_c2f(p,f);
testme(f,plumed_f_cmd);
plumed_finalize(plumed_f2c(f));
}
{
// Fortran version
of<<"fortran\n";
char p[32];
plumed_f_create(p);
testme(p,plumed_f_cmd);
plumed_f_finalize(p);
char p2[32];
int ini;
plumed_f_ginitialized(&ini); if(ini) return 0;
plumed_f_gcreate();
plumed_f_ginitialized(&ini); if(!ini) return 0;
plumed_f_global(p2);
testme(p2,plumed_f_cmd);
plumed_f_gfinalize();
plumed_f_ginitialized(&ini); if(ini) return 0;
plumed_f_gcreate();
testme(plumed_f_gcmd);
plumed_f_gfinalize();
}
{
// Fortran version _
of<<"fortran_\n";
char p[32];
plumed_f_create_(p);
testme(p,plumed_f_cmd_);
plumed_f_finalize_(p);
char p2[32];
int ini;
plumed_f_ginitialized_(&ini); if(ini) return 0;
plumed_f_gcreate_();
plumed_f_ginitialized_(&ini); if(!ini) return 0;
plumed_f_global_(p2);
testme(p2,plumed_f_cmd_);
plumed_f_gfinalize_();
plumed_f_ginitialized_(&ini); if(ini) return 0;
plumed_f_gcreate_();
testme(plumed_f_gcmd_);
plumed_f_gfinalize_();
}
{
// Fortran version __
of<<"fortran__\n";
char p[32];
plumed_f_create__(p);
testme(p,plumed_f_cmd__);
plumed_f_finalize__(p);
char p2[32];
int ini;
plumed_f_ginitialized__(&ini); if(ini) return 0;
plumed_f_gcreate__();
plumed_f_ginitialized__(&ini); if(!ini) return 0;
plumed_f_global__(p2);
testme(p2,plumed_f_cmd__);
plumed_f_gfinalize__();
plumed_f_ginitialized__(&ini); if(ini) return 0;
plumed_f_gcreate__();
testme(plumed_f_gcmd__);
plumed_f_gfinalize__();
}
{
// Fortran version
of<<"FORTRAN\n";
char p[32];
PLUMED_F_CREATE(p);
testme(p,PLUMED_F_CMD);
PLUMED_F_FINALIZE(p);
char p2[32];
int ini;
PLUMED_F_GINITIALIZED(&ini); if(ini) return 0;
PLUMED_F_GCREATE();
PLUMED_F_GINITIALIZED(&ini); if(!ini) return 0;
PLUMED_F_GLOBAL(p2);
testme(p2,PLUMED_F_CMD);
PLUMED_F_GFINALIZE();
PLUMED_F_GINITIALIZED(&ini); if(ini) return 0;
PLUMED_F_GCREATE();
testme(PLUMED_F_GCMD);
PLUMED_F_GFINALIZE();
}
{
// Fortran version _
of<<"FORTRAN_\n";
char p[32];
PLUMED_F_CREATE_(p);
testme(p,PLUMED_F_CMD_);
PLUMED_F_FINALIZE_(p);
char p2[32];
int ini;
PLUMED_F_GINITIALIZED_(&ini); if(ini) return 0;
PLUMED_F_GCREATE_();
PLUMED_F_GINITIALIZED_(&ini); if(!ini) return 0;
PLUMED_F_GLOBAL_(p2);
testme(p2,PLUMED_F_CMD_);
PLUMED_F_GFINALIZE_();
PLUMED_F_GINITIALIZED_(&ini); if(ini) return 0;
PLUMED_F_GCREATE__();
testme(PLUMED_F_GCMD__);
PLUMED_F_GFINALIZE__();
}
{
// Fortran version __
of<<"FORTRAN__\n";
char p[32];
PLUMED_F_CREATE__(p);
testme(p,PLUMED_F_CMD__);
PLUMED_F_FINALIZE__(p);
char p2[32];
int ini;
PLUMED_F_GINITIALIZED__(&ini); if(ini) return 0;
PLUMED_F_GCREATE__();
PLUMED_F_GINITIALIZED__(&ini); if(!ini) return 0;
PLUMED_F_GLOBAL__(p2);
testme(p2,PLUMED_F_CMD__);
PLUMED_F_GFINALIZE__();
PLUMED_F_GINITIALIZED_(&ini); if(ini) return 0;
PLUMED_F_GCREATE__();
testme(PLUMED_F_GCMD__);
PLUMED_F_GFINALIZE__();
}
of<<"finished\n";
return 0;
}
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment