Fixed DUMPFORCES command so that you can output forces for vectors, m…

…atrices and grids with this command.
plumed · Nov 9, 2024 · c9df402 · c9df402 · PlumedBot · Nov 9, 2024
1 parent 636898f
commit c9df402
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Showing 5 changed files with 24 additions and 2 deletions.
diff --git a/regtest/multicolvar/rt-manyrestraints/fff.reference b/regtest/multicolvar/rt-manyrestraints/fff.reference
@@ -0,0 +1,6 @@
+#! FIELDS time d1.1 d1.2 d1.3 d1.4 d1.5 d1.6 d1.7 d1.8 d1.9 d1.10 d1.11 d1.12 d1.13 d1.14 d1.15 d1.16 d1.17 d1.18 d1.19 d1.20
+ 0.000000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.0832   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
+ 0.050000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.0888   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
+ 0.100000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.0878   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
+ 0.150000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.0850   0.0000  -0.0009   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
+ 0.200000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000  -0.0804   0.0000  -0.0023   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
diff --git a/regtest/multicolvar/rt-manyrestraints/plumed.dat b/regtest/multicolvar/rt-manyrestraints/plumed.dat
@@ -3,4 +3,5 @@ d1: DISTANCES ATOMS1=c1,1 ATOMS2=c1,2 ATOMS3=c1,3 ATOMS4=c1,4 ATOMS5=c1,5 ATOMS6
 sr: UPPER_WALLS ARG=d1 AT=2.5 KAPPA=0.2 
 
 PRINT ARG=sr.bias FILE=colvar FMT=%8.4f
+DUMPFORCES ARG=d1 FILE=fff FMT=%8.4f
 DUMPDERIVATIVES ARG=sr.bias FILE=deriv FMT=%8.4f
diff --git a/src/core/Value.cpp b/src/core/Value.cpp
@@ -359,6 +359,20 @@ void Value::print( OFile& ofile ) const {
   }
 }
 
+void Value::printForce( OFile& ofile ) const {
+  if( shape.size()==0 || getNumberOfValues()==1 ) {
+    ofile.printField( name, getForce(0) ); 
+  } else {
+    std::vector<unsigned> indices( shape.size() );
+    for(unsigned i=0; i<getNumberOfValues(); ++i) {
+      convertIndexToindices( i, indices ); std::string num, fname = name;
+      for(unsigned i=0; i<shape.size(); ++i) { Tools::convert( indices[i]+1, num ); fname += "." + num; }
+      plumed_assert( i<inputForce.size() );
+      ofile.printField( fname,  getForce(i) );
+    }
+  }
+} 
+
 unsigned Value::getGoodNumThreads( const unsigned& j, const unsigned& k ) const {
   return OpenMP::getGoodNumThreads( &data[j], (k-j) );
 }

diff --git a/src/core/Value.h b/src/core/Value.h
@@ -213,6 +213,8 @@ class Value {
   void convertIndexToindices(const std::size_t& index, std::vector<unsigned>& indices ) const ;
 /// Print out all the values in this Value
   void print( OFile& ofile ) const ;
+/// Print out all the forces in this Value
+  void printForce( OFile& ofile ) const ;
 /// Are we to ignore the stored value
   bool ignoreStoredValue(const std::string& n) const ;
 /// Set a matrix element to be non zero

diff --git a/src/generic/DumpForces.cpp b/src/generic/DumpForces.cpp
@@ -104,8 +104,7 @@ void DumpForces::update() {
   of.fmtField(" %f");
   of.printField("time",getTime());
   for(unsigned i=0; i<getNumberOfArguments(); i++) {
-    of.fmtField(fmt);
-    of.printField(getPntrToArgument(i)->getName(),getPntrToArgument(i)->getForce());
+    of.fmtField(fmt); getPntrToArgument(i)->printForce(of);
   }
   of.printField();
 }