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gezelter |
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#include <stdlib.h> |
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#include <stdio.h> |
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#include <string.h> |
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#include <iostream> |
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#include "types/AtomType.hpp" |
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#include "utils/simError.h" |
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#define __C |
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#include "UseTheForce/DarkSide/atype_interface.h" |
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namespace oopse { |
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AtomType::AtomType(){ |
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// initialize to an error: |
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atp.ident = -1; |
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// make the type empty: |
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name = NULL; |
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// and massless: |
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mass = 0.0; |
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// atom type is a Tabula Rasa: |
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atp.is_LennardJones = 0; |
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atp.is_Electrostatic = 0; |
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atp.is_Charge = 0; |
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atp.is_Directional = 0; |
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atp.is_Sticky = 0; |
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atp.is_GayBerne = 0; |
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atp.is_EAM = 0; |
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atp.is_Shape = 0; |
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atp.is_FLARB = 0; |
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} |
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AtomType::~AtomType() { |
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if ( name != NULL ) delete name; |
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} |
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void AtomType::complete() { |
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int status; |
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if (name == NULL) { |
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sprintf( painCave.errMsg, |
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"Attempting to complete an AtomType without giving " |
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"it a name!\n"); |
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painCave.severity = OOPSE_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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} |
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if (atp.ident == -1) { |
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sprintf( painCave.errMsg, |
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"Attempting to complete AtomType %s without setting the" |
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" ident!/n", name); |
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painCave.severity = OOPSE_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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} |
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status = 0; |
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makeAtype(atp, &status); |
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if (status != 0) { |
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sprintf( painCave.errMsg, |
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"Fortran rejected AtomType %s!\n", name); |
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painCave.severity = OOPSE_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} |
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} |
